Poro~ilo o delu 2009 Annual report 2009 - kipublikacij doslej, kar je zagotovo rezultat vlo`enih naporov v preteklosti. Najbolj odmeven ~lanek je objavil prof. dr. Janez Plavec s sodelavci,

1

Poro~ilo o delu 2009

Annual report 2009

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POROÎLO O DELU 2009 / ANNUAL REPORT 2009

Zaloìl / Published by: Kemijski in{titut Ljubljana, Hajdrihova 19, SI-1001 Ljubljana

Uredili / Edited by: Brigita Pirc, Priscila Guli~ (bibliografija / bibliography)

Fotografije / Photo: Arhiv Kemijskega in{tituta / Archive of the National Institute of Chemistry

Oblikovanje ovitka / Design: Infiniti d.o.o., Ljubljana

Tisk / Printed by: Tiskarna Razvedrilo d.o.o.

Ljubljana, 2010

3

Kazalo

Beseda direktorja .................................................................................................................... 5

Poslanstvo Kemijskega in{tituta ............................................................................................... 7

Organizacijska shema ............................................................................................................. 8

Vodstvo in{tituta .................................................................................................................. 11

Finance ................................................................................................................................. 12

Prihodki Kemijskega in{tituta ................................................................................................ 14

Zaposleni .............................................................................................................................. 15

Doktorati, magisteriji in diplome v letu 2009 ........................................................................ 17

Objave v letu 2009 ............................................................................................................... 19

Mednarodno sodelovanje ..................................................................................................... 21

Nagrade in priznanja podeljena sodelavcem in{tituta v letu 2009.......................................... 23

Zaposleni v splo{nem sektorju .............................................................................................. 31

Laboratorij za ra~unalni{ke bioznanosti in bioinformatiko ..................................................... 33

Laboratorij za spektroskopijo materialov ............................................................................... 43

Laboratorij za kemometrijo ................................................................................................... 55

Laboratorij za analizno kemijo .............................................................................................. 69

Laboratorij za okoljske vede in ine`nirstvo ............................................................................. 79

Laboratorij za prehrambeno kemijo ...................................................................................... 89

Laboratorij za polimerno kemijo in tehnologijo ................................................................... 101

Laboratorij za organsko sintezo in kemijo zdravil ................................................................. 113

Laboratorij za anorgansko kemijo in tehnologijo ................................................................. 117

Laboratorij za elektrokemijo materialov ............................................................................... 127

Laboratorij za biosintezo in biotransformacije ..................................................................... 139

Laboratorij za biotehnologijo .............................................................................................. 155

Laboratorij za katalizo in reakcijsko inènirstvo ................................................................... 165

Laboratorij za strukturo biomolekul ................................................................................... 173

Nacionalni center za NMR spektroskopijo visoke lo~ljivosti ................................................. 183

Center za validacijske tehnologije in analitiko (CVTA) .......................................................... 195

Laboratorij za molekularno modeliranje .............................................................................. 199

Izbrana bibliografija v letu 2009 ......................................................................................... 213

Kazalo

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Index

Word of the Director .............................................................................................................. 5

The Mission of the National Institute of Chemistry .................................................................. 7

Organisation Chart ................................................................................................................. 9

Institute Management .......................................................................................................... 11

Finances ............................................................................................................................... 13

Revenues of the National Institute of Chemistry .................................................................... 14

Personnel .............................................................................................................................. 15

Doctoral, Master’s and Graduate Theses ............................................................................... 17

Published Works in Year 2009 ............................................................................................... 19

International Cooperation ..................................................................................................... 21

Awards amd Recognition 2009 ............................................................................................ 23

General Sector - Employees .................................................................................................. 31

Laboratory for Biocomputing and Bioinformatics .................................................................. 33

Laboratory for Spectroscopy of Materials .............................................................................. 43

Laboratory of Chemometrics ................................................................................................. 55

Analytical Chemistry Laboratory ............................................................................................ 69

Laboratory for Environmental Sciences and Engineering ........................................................ 79

Laboratory for Food Chemistry .............................................................................................. 89

Laboratory for Polymer Chemistry and Technology .............................................................. 101

Laboratory for Organic and Medicinal Chemistry ................................................................. 113

Laboratory for Inorganic Chemistry and Technology ............................................................ 117

Laboratory for Materials Electrochemistry ........................................................................... 127

Laboratory for Biosynthesis and Biotransformation .............................................................. 139

Laboratory of Biotechnology ............................................................................................... 155

Laboratory for Catalysis and Chemical Reaction Engineering ............................................... 165

Laboratory for Biomolecular Structure ................................................................................. 173

National Centre for High Resolution NMR Spectroscopy ...................................................... 183

Centre for Validation Technologies and Analytics (CVTA) ..................................................... 195

Laboratory for Molecular Modeling ..................................................................................... 199

Selected Bibliography in Year 2009 ..................................................................................... 213

Index

5

Beseda direktorjaWord of the Director

Beseda direktorja

Word of the Director

Dear colleagues and partners,

It is difficult to sum up 2009 in a few words,but if I were to try anyway, I would describe thepast year as a year of extraordinary achievementsin science as well as in transferring knowledgeto the economy and to the younger genera-tions.

In the past year, the National Institute of Chem-istry researchers have achieved the highest av-erage influence factor so far for their publica-tions, which is undoubtedly the result of all theirpast efforts. The most striking article was pub-lished by Dr. Janez Plavec and his colleagues onthe subject of determining DNA structure withthe help of NMR. The discovery was publishedin the Angewandte Chemie journal.

Another superb achievement to be emphasisedis the Institute’s success with the tender for cen-tres of excellence: the three applications of theconsortia headed by the Institute researcherswere all successful. The National Institute ofChemistry coordinated the applications for theEN-FIST Centre of Excellence, the Centre of Ex-cellence for Low Carbon Technology and thePoliMaT Centre of Excellence. At this point Iwould like to express my warmest congratula-tions to everyone involved in preparing the ap-plications.

Another extraordinary event was the Zois Awardfor important achievements granted to our col-league Prof. Dr. Roman Jerala for advanced sci-ence and development achievements in the field

Spo{tovane sodelavke in sodelavci, spo{tovanipartnerji,

leto 2009 je te`ko strniti v nekaj besed. ê pabi to vendarle posku{al, bi preteklo leto ozna~ilkot leto vrhunskih dose`kov, tako v znanosti,kot v prenosu znanja v gospodarstvo in namlaj{e generacije.

Raziskovalci Kemijskega in{tituta so v preteklemletu dosegli najvi{ji povpre~ni faktor vpliva svojihpublikacij doslej, kar je zagotovo rezultatvloènih naporov v preteklosti. Najboljodmeven ~lanek je objavil prof. dr. Janez Plavecs sodelavci, in sicer na podro~ju dolo~evanjastrukture DNA s pomo~jo NMR. Odkritje je biloobjavljeno v reviji Angewandte Chemie.

Med odli~nimi dose`ki prav gotovo veljaizpostaviti uspeh in{tituta na razpisu za centreodli~nosti, na katerem so bile uspe{ne vse triprijave konzorcijev, ki so jih vodili raziskovalciin{tituta. Kemijski in{titut je tako koordiniralprijave za EN-FIST center odli~nosti, Centerodli~nosti nizkooglji~ne tehnologije in Centerodli~nosti PoliMaT. Na tem mestu bi rad iskreno~estital vsem, ki so sodelovali pri pripravi vlog.

Izjemen dogodek je tudi Zoisova nagrada zavrhunske dose`ke, ki je {la v roke na{egasodelavca, prof. dr. Romana Jerale, za vrhunskeznanstvene in razvojne dose`ke na podro~jumolekularne biologije in biotehnologije. Zasvoje delo je prejel tudi Preglovo nagradoKemijskega in{tituta za izjemne znanstvenedose`ke.

6

Beseda direktorjaWord of the Director

of molecular biology and biotechnology. He wasalso awarded the Pregl Award for outstandingscientific achievements.

The Great Pregl Award for research work wasawarded to Prof. Dr. Janez Levec, one of themost renowned research and education work-ers in the field of chemical engineering inSlovenia as well as worldwide. His work has alsoleft an important mark on the National Insti-tute of Chemistry.

The National Institute of Chemistry researchersalso have every reason to be proud of their workwith the younger generations. Nineteen newearly stage researchers joined the Institute inthe past year. To them and to those who havealready completed a part of their studies at theInstitute, I wish lots of success in their futurework. As Institute researchers, we are respon-sible for the success of their research. It is im-portant for us to know how best to presentscience to them. For excellence in science com-munication, the Prometheus in Science Awardfor the past year was granted to the Institute’sassociates Dr. Irena Vovk and Prof. Dr. MiranGaber{~ek.

We should also be proud of the Institute’s co-operation with the economy. Despite the diffi-cult economic circumstances, the level of co-operation with our industry partners has hardlychanged at all. We proved that we are capableof establishing solid and permanent partner-ships with Slovenian and foreign companies.

The most important part of the National Insti-tute of Chemistry are its employees. To ensurethat the Institute operations are even moresuited to them, we started a review procedurelast year to acquire a Family Friendly Companycertificate. For excellence in science and researchit is also important to have excellent equipmentand premises. Since the Institute is still dealingwith a serious lack of space, I say goodbye tothe past year in the hope that the coming yearwill bring us potential solutions.

Respectfully,

Prof. Dr. Janko Jamnik, Director

Veliko Preglovo nagrado je prejel akademik prof.dr. Janez Levec, ki je med najvidnej{imiraziskovalnimi in pedago{kimi delavci napodro~ju kemijskega inènirstva tako v Sloveniji,kot tudi v svetovnem merilu. Njegovo delo dajevelik pe~at tudi Kemijskem in{titutu.

Raziskovalci Kemijskega in{tituta so lahkoponosni tudi na svoje delo z mlaj{imi gene-racijami. In{titutu se je v preteklem letupridruìlo devetnajst novih mladih raziskovalcev.Njim in tistim, ki so del svoje {tudijske poti nain{titutu è opravili, tudi pri nadaljnjem deluèlim veliko uspeha. Za uspe{nost njihovihraziskav pa smo odgovorni predvsem razis-kovalci in{tituta. Pomembno je, da jim znamoznanost ustrezno pribliàti. Za odli~nost vkomuniciranju v znanosti sta v preteklem letupriznanje Prometej znanosti prejela sodelavcain{tituta, dr. Irena Vovk in prof. dr. MiranGaber{~ek.

Ponosni smo lahko tudi na sodelovanje in{titutaz gospodarstvom. Kljub zaostrenim gospo-darskim razmeram je raven sodelovanja zindustrijskimi partnerji ostala skoraj nespre-menjena. Dokazali smo, da zmoremo vzposta-viti trdno in trajno sodelovanje tako s sloven-skimi kot tujimi podjetji.

Kemijski in{titut pa v prvi vrsti predstavljajonjegovi zaposleni. Da jim bo poslovanje in{tituta{e bolj pisano na koò, smo v preteklem letuza~eli revizijski postopek za pridobitev certifikataDruìni prijazno podjetje. Za odli~no znanostin raziskave pa je potrebna tudi odli~na opremain prostori. Ker in{titut {e vedno pesti hudaprostorska stiska, se od leta poslavljam v upanju,da bo prihajajo~e leto nakazalo mo`ne re{itve.

S spo{tovanjem,

Prof. dr. Janko Jamnik, direktor

7

Poslanstvo Kemijskega in{titutaThe Mission of the National Institute of Chemistry

Poslanstvo Kemijskega in{tituta

The Mission of the National Institute of Chemistry

- Kemijski in{titut je v Sloveniji vodilna in v svetuprepoznavna raziskovalna organizacija napodro~ju kemije in sorodnih disciplin.

- Z raziskovalnim delom in moderno infra-strukturo zagotavlja vrhunske znanstveno -raziskovalne dose`ke, vzgojo kadrov in prenosnovih znanj v gospodarstvo.

- Kemijski in{titut s svojim delom pomembnoprispeva h gospodarskemu napredku inizbolj{anju kakovosti ìvljenja v Sloveniji.

- The National Institute of Chemistry isSlovenian leading and worldwide known re-search institution in the field of chemistry andrelated disciplines.

- Performed research and modern infra-structure enables top-level scientific researchachievments, nurturing new human poten-tials and transferring knowledge into theeconomy.

- The results of National Institute of Chemistrysubstantially contribute to the economicgrowth and improvement of quality of life inSlovenia.

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Organizacijska shemaOrganisation Chart

Organizacijska shema

9

Organizacijska shemaOrganisation Chart

Organisation Chart

10

Letno poro~ilo 2009Annual report 2009

11

Vodstvo in{titutaInstitute Management

Vodstvo in{tituta

Institute Management

VODSTVO / MANAGEMENT

- Direktor / Directorprof. dr. Janko JAMNIK

- Pomo~niki direktorja /Assistant directorsmag. Renata VUGA do / till 16.1.2009Aljo{a TRTNIK od / from 6.4.2009Joì Ê[NOVAR v.d. / Acting assistantdirectorMa{a JEZERNIK v.d. od 9.3.2009 / Actingassistant director from 9.3.2009

^LANI UPRAVNEGA ODBORA /BOARD OF GOVERNORS- dr. Matej Penca, predsednik / president (do

02.11.2009 / till November 2, 2009)- prof. dr. Janez Plavec, podpredsednik / vice-

president- dr. Gregor Gomi{~ekprof. dr. Roman Jerala- akademik prof. dr. Janez Levec- mag. Bogo [est- prof. dr. Toma` [olmajer- doc. dr. Ale{ [trancar- dr. Brina Ornik (do / till 11.09.2009)- dr. Marta Svolj{ak (od / from 11.09.2009)

^LANI ZNANSTVENEGA SVETA /SCIENTIFIC COUNCIL- prof. dr. Albin Pintar, predsednik / president- prof. dr. Ven~eslav Kau~i~, podpredsednik /

vice-president- dr. Franc Avbelj- prof. dr. Branko Bor{tnik

- prof. dr. Miran Gaber{~ekprof. dr. Roman Jerala- prof. dr. Janez Plavec- prof. dr. Milenko Ro{- izr. prof. dr. Majda @igon- prof. dr. Janko Jamnik, direktor - ~lan po

funkciji / member by function

ÂSTNI ^LANI / HONORARY MEMBERS- prof. dr. Igor BELI^�, 19. 12. 1986- dr. Marta BLINC�, 19. 12. 1986- prof. dr. Bojan DR@AJ�, 19. 12. 1986- dr. Joè FEGE[�, 19. 12. 1986- prof. dr. Vera JOHANIDES�, 19. 12. 1986- prof. dr. Roman MODIC�, 19. 12. 1986- prof. dr. Tihomir NOVAKOV, 19. 12. 1986- prof. dr. Robert LAFFERTY�, 15. 6. 1994- prof. dr. Walter STEINER, 15. 6. 1994- prof. dr. D. Luc MASSART�, 8. 3. 1995- prof. dr. John R. HELLIWELL, 21. 10. 1996- prof. dr. Joachim MAIER, 17. 4. 1996- prof. dr. Du{an HAD@I, 9. 10. 2001- prof. dr. Joseph WANG, 15. 6. 2007- prof. dr. Milan RANDI], 27. 9. 2007

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FinanceFinances

Finance

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FinanceFinances

Finances

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FinanceFinances

Prihodki Kemijskega in{tituta

Revenues of the National Institute of Chemistry

SLIKA

Prihodki Kemijskega in{tituta v mio EUR.

FIGURE

Revenues of the National Institute of Chemistry in

million euros.

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ZaposleniPersonnel

Zaposleni

Personnel

Konec leta 2009 je bilo na Kemijskem in{titutu273 zaposlenih, od tega 114 doktorjevznanosti, 5 magistrov, 115 z visoko izobrazbo,10 z vi{jo izobrazbo in 29 s srednjo ali ni`joizobrazbo.Na Kemijskem in{titutu je bilo v preteklem letu114 raziskovalcev v voljenih nazivih ter 34habilitiranih raziskovalcev.[tevilo zaposlenih se je glede na predhodno letopove~alo za 3,6 %, predvsem na ra~un uspe{nihprijav na razpis za mentorje mladimraziskovalcem. Na Kemijskem in{titutu se izvajamentorstvo tudi drugim zaposlenimpodiplomskim {tudentom, katerih je bilo vpreteklem letu 11.

At the end of 2009, the National Institute ofChemistry had 273 employees, of whom thereare 114 doctors of science, 5 masters ofsciences, 115 employees with universityeducation, 10 with higher non-universityeducation and 29 with secondary or lowereducation.Last year, the National Institute of Chemistry had114 elected researchers and 34 appointedresearchers.Compared to the previous year, the number ofemployees has increased by 3.6 %, mainly dueto successful applications for the call formentors, that will train junior researchers. Atthe National Institute of Chemistry, mentors also

SLIKA

Izobrazbena struktura zaposlenih na Kemijskem

in{titutu v letu 2009.

FIGURE

Employees level of education at the National Insti-

tute of Chemistry in 2009.

16


train other employed post-graduate students,of whom there were 11 in the previous year.In 2009, 11 junior researchers of the NationalInstitute of Chemistry obtained their doctoraldegrees.Practical training in 2009 was conducted overa total period of 65 months.Two sponsorships were financed as well.In 2009, the National Institute of Chemistrycontinued to take care of preserving andestablishing international business connections,which was reflected in the fact that 15researchers of the National Institute ofChemistry (for more than one month) joinedwork with partners abroad or underwenttraining abroad. In addition, we also hostedforeign researchers. Last year, there were asmany as 67 of them at the National Institute ofChemistry.Following the conclusion of employment in thelast year, 36% of researchers found employmentin industry or business sector, 36% in publicadministration or public institutes, while 28%of them went abroad.

V letu 2009 je na Kemijskem in{titutudoktoriralo 11 mladih raziskovalcev.Prakti~no usposabljanje je bilo v letu 2009izvedeno v trajanju – skupaj 65 mesecev.Financirani pa sta bili dve kadrovski {tipendiji.Kemijski in{titut je tudi v letu 2009 skrbel zaohranjanje in vzpostavljanje mednarodnihposlovnih vezi, na kar kaè podatek, da se je vpreteklem letu pridruìlo 15 raziskovalcevKemijskega in{tituta (za ve~ kot en mesec) delus partnerji v tujini, oziroma so se v tujiniusposabljali. Prav tako smo tudi mi gostili tujeraziskovalce, katerih je bilo v preteklem letu naKemijskem in{titutu kar 67.Po prenehanju delovnega razmerja se je 36%raziskovalcev v preteklem letu zaposlilo vgospodarstvu, 36% v javni upravi, 28% pa jihje od{lo v tujino.

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Doktorati, magisteriji in diplome v letu 2009Doctoral, Master’s and Graduate Theses in Year 2009

Doktorati, magisteriji in diplome v letu 2009

Doctoral, Master’s and Graduate Theses in Year 2009

DOKTORATI / DOCTORAL THESES

Petra Dra{kovi~ 17. 2. 2009Maja Milivojevi} Fir 26. 3. 2009Andrej Perdih 24. 04. 2009Kajetan Tro{t 08. 05. 2009Vanja Smilovi} 11. 05. 2009Gabriela Panter 08. 06. 2009Mireille Treeby Premu{ 10. 06. 2009

SLIKADoktorati, magisteriji in diplome v letih2001 / 2009.

FIGUREPh.D., M.Sc., and B.Sc. theses in years2001 / 2009.

Ivan Jerman 12. 06. 2009Ljerka Lah 07. 07. 2009Bo{tjan Genorio 08. 07. 2009Tanja Bagar 04. 09. 2009Borut Oblak Tone 26.10.2009Bo{tjan Japelj 28. 10. 2009Gorazd Hribar 26. 11.2009

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Doktorati, magisteriji in diplome v letu 2009Doctoral, Master’s and Graduate Theses in Year 2009

[TEVILO DIPLOM, MAGISTERIJEV, DOKTORATOV, MENTORSTEV IN KOMENTORSTEV SSTRANI ZAPOSLENIH NA KEMIJSKEM IN[TITUTU

NUMBER OF B. Sc., M. Sc., Ph. D. THESES, MENTORSHIPS AND COMENTORSHIPS BYEMPLOYEES OF NATIONAL INSTITUTE OF CHEMISTRY

1 magisterij / Master’s Thesis9 doktoratov / Doctoral Theses32 mentorstev pri diplomah / Mentorships of Undergraduate Theses8 mentorstev pri magisterijih / Mentorships of Master’s Theses19 mentorstev pri doktoratih / Mentorships of Doctoral Theses19 komentorstev pri diplomah / Comentorships of Undergraduate Theses1 komentorstvo pri magisterijih / Comentorship of Master’s Thesis10 komentorstev pri doktoratih / Comentorships of Doctoral Thesis

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Objave v letu 2009Published Works in Year 2009

Objave v letu 2009

Published Works in Year 2009

SLIKAObjavljena dela (~lanki, knjige, poglavja, patenti) vletih 2001 / 2009.

FIGUREPublished works (papers, books, chapters, patents)in years 2001 / 2009.

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Objave v letu 2009Published Works in Year 2009

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21

Mednarodno sodelovanjeInternational Cooperation

Mednarodno sodelovanje

International Cooperation

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23

Nagrade podeljene sodelavcem in{tituta v letu 2009Awards Given To Collaborators with the Institute in 2009

Nagrade in priznanja podeljena sodelavcemin{tituta v letu 2009

Awards and Recognition of Collaborators of theNational Institute of Chemistry in 2009

Akademik prof. dr. Janez Levec, vodjaLaboratorija za katalizo in reakcijsko inènirstvoje prejel:- Veliko Preglovo nagrado Kemijskega

in{tituta za raziskovalno delo (Ljubljana,4. 6. 2009).

Prof. dr. Roman Jerala, vodja Laboratorija zabiotehnologijo, je prejel:

- Zoisovo priznanje za vrhunske znan-stvene dose`ke na podro~ju molekular-ne biologije in biotehnologije (Ljubljana,23. 11. 2009);

- Preglovo nagrado Kemijskega in{titutaza izjemne znanstvene dose`ke (Ljublja-na, 8. 12. 2009) in

- Sam~evo nagrado za popularizacijo{tudijev Fakultete za kemijo in kemijskotehnologijo UL (Ljubljana, 26. 11. 2009).

Dr. Joìca Va{l, raziskovalka v Laboratoriju zabiotehnologijo je prejela:- Preglovo nagrado Kemijskega in{tituta

za izjemno doktorsko delo na podro~jukemije in sorodnih ved (Ljubljana, 8. 12.2009) in

The academic Prof. Dr. Janez Levec, headof the Laboratory of Catalysis and ChemicalReaction Engineering was awarded:- the Great Pregl Award for research work,

awarded by the National Institute ofChemistry (Ljubljana, 4 June 2009).

Prof. Dr. Roman Jerala, head of the Labora-tory of Biotechnology, was awarded:- the Zois Award, the Slovenian award for

top scientific achievements in the fieldof molecular biology and biotechnology(Ljubljana, 23 November 2009);

- the Pregl Award for outstanding scien-tific achievements, awarded by theNational Institute of Chemistry (Ljubljana,8 December 2009) and

- the Samec Award for the popularisationof studies at the Faculty of Chemistryand Chemical Technology UL (Ljubljana,26 November 2009).

Dr. Joìca Va{l, researcher at the Laboratoryof Biotechnology was awarded:- the Pregl Award for outstanding doc-

toral work in the field of chemistry and

24


- Sam~evo nagrado za izjemen doktoratna podro~ju biokemije (Fakulteta za kemijoin kemijsko tehnologijo UL, 26. 11. 2009).

Dr. Irena Vovk, vodja Laboratorija za prehram-bno kemijo je prejela:- priznanje Prometej znanosti za odli~nost

v komuniciranju, za osebni prispevek kozave{~anju ljudi o sestavinah v ìvilih ter oanaliziranju ̀ ivil v smeri oblikovanja znanstve-no pismenih potro{nikov s pomo~jo sode-lovanja v televizijskih oddajah ter na 15.slovenskem festivalu znanosti (nagrado jepodelila ustanova Slovenska znanstvenafundacija, Ljubljana, 15. 12. 2009).

related sciences, awarded by theNational Institute of Chemistry (Ljubljana,8 December 2009), and

- the Samec Award for an outstandingdoctoral thesis in the field of bioche-mistry (Faculty of Chemistry and ChemicalTechnology UL, 26 November 2009).

Dr. Irena Vovk, head of the Laboratory for FoodChemistry was awarded:- the Prometheus of Science Award for

excellence in communication (Prometejznanosti), for her personal contribution toraising people’s awareness about theingredients in foodstuffs as well as analysingfoodstuffs aiming to create scientifically-literate consumers by participating in

akademik prof. dr. Janez Levec SAZU academy member, Professor Janez Levec

25


Prof. dr. Miran Gaber{~ek, vodja Laboratorijaza elektrokemijo materialov je prejel:- priznanje Prometej znanosti za odli~nost

v komuniciranju, za prizadevno komu-niciranje rezultatov raziskav v sodobnihmaterialih za gorivne celice, baterije in super-kondenzatorje s pomo~jo ~asopisnih sestav-kov za splo{no javnost (nagrado je podelilaustanova Slovenska znanstvena fundacija,Ljubljana, 15. 12. 2009).

Sodelavci Laboratorija za biotehnologijo, prof.dr. Roman Jerala, dr. Mojca Ben~ina, dr.Iva Hafner-Bratkovi~, dr. Helena Gradi{ar,Ota Fekonja, Jelka Pohar in RobertBrem{ak so bili mentorji ekipi {tudentovUniverze v Ljubljani, ki se je udeleìla svetovnega

television programmes and the 15th Slove-nian Science Festival. (the award wasawarded by the Slovenian Science Founda-tion, Ljubljana, 15 December 2009).

Prof. Dr. Miran Gaber{~ek, head of theLaboratory for Materials Electrochemistry, wasawarded:- the Prometheus of Science Award for

excellence in communication (Prometejznanosti), for diligently communicating theresults of research into modern materials forfuel cells, batteries and super-capacitorsthrough newspaper contributions for thegeneral public (the award was awarded bythe Slovenian Science Foundation, Ljubljana,15 December 2009).

prof. dr. Roman Jerala Prof. Dr. Roman Jerala

26


tekmovanja v sintezni biologiji (iGEM). Pripraviliso projekt s pripravo proteinskih bionano-materialov in na tekmovanju osvojili zlatopriznanje (Cambridge, ZDA, 2. 11. 2009).

39. Krkine nagrade 2009; Novo mesto, 16.10. 2009Podiplomske in dodiplomske naloge:- dr. Andrej Perdih

Dinami~ni model encima MurD iz E. coli in insilico na~rtovanje novih inhibitorjev

Mentor: prof. dr. Toma` [olmajer (L01)

- Andreja Mirti~

Strukturne {tudije kvadrupleksa promotorskeregije gena itsn1 v raztopini

Mentor: prof. dr. Janez Plavec (NMR)

- Jerneja Mori

Priprava in izolacija himernih flagelinov zaaktivacijo imunskega odziva

Mentor: prof. dr. Roman Jerala (L12)

e-Krkina nagrada 2009:- Tina Ukmar

The collaborators of the Laboratory forBiotechnology, Prof. Dr. Roman Jerala, Dr.Mojca Ben~ina, Dr. Iva Hafner-Bratkovi~,Dr. Helena Gradi{ar, Ota Fekonja, JelkaPohar and Robert Brem{ak were mentorsfor the team of students from the University ofLjubljana that participated in the worldwidesynthetic biology competition (iGEM). Theyprepared a project by preparing proteinbionanomaterials and won the Grand Prize(Cambridge, USA, 2 November 2009).

39th Krka Awards 2009; Novo mesto, 16October 2009Post-graduate and under-graduate thesis:- Dr. Andrej Perdih

A dynamical Model of the E. Coli MurdEnzyme and In Silico Design of NovelInhibitors

Mentor: Prof. Dr. Toma` [olmajer (L01)

- Andreja Mirti~

Structural Studies of the Quadruplex from thePromoter Region of Gene Itsn1 in Solution

Mentor: Prof. Dr. Janez Plavec (NMR)

Direktor Janko Jamnik in nagrajenka Joìca Va{l Director Janko Jamnik and awardee Joìca Va{l

27


Pasivni prehod ioniziranih molekul skoziceli~ne membrane: V kolik{ni meri lahkomo~ni elektroliti prehajajo membrane?

Mentor: doc. dr. Franci Merzel (L17)

Somentor: Alja` Godec (L10)

Pre{ernove nagrade Univerze v Ljubljani{tudentom; 2. december 2009:- Tina Ukmar, za raziskovalno delo z naslo-

vom:

Na~rtovanje, sinteza ter fizikalno-kemijske inopti~ne lastnosti nevodne suspenzije novihhibridnih nanodelcev TiO2

Mentor: prof.dr. Odon Planin{ek, somentor:prof. dr. Miran Gaber{~ek (L10)

Pre{ernove nagrade fakultete za kemijoin kemijsko tehnologijo univerze v Ljublja-ni, za diplomska dela (december 2009):- Ajasja Ljubeti~, mentor: prof. dr. Roman

Jerala (L12)

- Tina Marolt, mentor: prof. dr. Miran Gaber-{~ek (L10)

- Andrej Ondra~ka, mentor: prof. dr. RomanJerala (L12)

- Ur{ka Zelenko, mentor: prof. dr. RomanJerala (L12)

- Andrej @nidar{i~, mentor: prof. dr. MiranGaber{~ek (L10)

- Tadeja Birsa êli~, mentor: doc. dr. AmalijaGolobi~, komentor: prof. dr. Ven~eslav Kau~i~(L09)

- Andrej Ipavec, mentor: prof. dr. JadranMa~ek, delovni mentor: dr. Roman Gabrov-{ek (L09)

Druge nagrade- Dr. Katja Rebolj, raziskovalka v Laboratoriju

za biosintezo in biotransformacijo, je prejelaenoletno {tipendijo Svetovne federacijeznanstvenikov (WFS), za projekt z naslovom»Strukturne in funkcijske raziskave miko-bakterijskih proteinov, ki veèjo cikli~ne

- Jerneja Mori

Preparing and Isolating Chimeric Flagellin forActivating an Immune Response

Mentor: Prof. Dr. Roman Jerala (L12)

e-Krka Award 2009:- Tina Ukmar

The passive Transport of Ionized Moleculesthrough Cell Membranes: To What Extent areStrong Electrolytes Able to Cross the CellMembrane?

Mentor: Assist. Prof. Dr. Franci Merzel (L17)

Co-mentor: Alja` Godec (L10)

Student Pre{eren Awards of the Universityof Ljubljana; 2 December 2009:- Tina Ukmar, for the research work entitled:

Design, Synthesis and the Physical-chemicaland Optical Properties of a Non-AqueousSuspension of the New Hybrid TiO2 Nano-particles

Mentor: Prof. Dr. Odon Planin{ek, Co-mentor:Prof. Dr. Miran Gaber{~ek (L10)

Pre{eren Awards of the Faculty of Chemis-try and Chemical Technology at theUniversity of Ljubljana, for diploma gradua-tion theses (December 2009):- Ajasja Ljubeti~, mentor: Prof. Dr. Roman

Jerala (L12)

- Tina Marolt, mentor: Prof. Dr. MiranGaber{~ek (L10)

- Andrej Ondra~ka, mentor: Prof. Dr. RomanJerala (L12)

- Ur{ka Zelenko, mentor: Prof. Dr. RomanJerala (L12)

- Andrej @nidar{i~, mentor: Prof. Dr. MiranGaber{~ek (L10)

- Tadeja Birsa êli~, mentor: Assist. Prof. Dr.Amalija Golobi~, Co-mentor: Prof. Dr.Ven~eslav Kau~i~ (L09)

- Andrej Ipavec, mentor: Prof. Dr. Jadran

28


nukleotide«, ki poteka pod mentorstvom dr.Marjetke Podobnik.

Dve nagradi na mednarodnem znanstvenemsimpoziju “8th Balaton Symposium on HighPerformance Separation Methods and 15thInternational Symposium on SeparationSciences” (2. - 4. 9. 2009, Siofok, Madàrska):- Vesna Glavnik, mlada raziskovalka v Labora-

toriju za prehrambno kemijo, je za prispevek»Comparison of TLC and HPLC Methods forDetermination of (-)-Epicatechin and Procya-nidin B2 in Chocolate« prejela nagrado zanajbolj{i poster. Nagrada je enoletnobrezpla~no prejemanje revije »Journal ofPlanar Chromatography – Modern TLC«.

- Alen Albreht, mladi raziskovalec v Labora-toriju za prehrambno kemijo, je za prispevek»A novel derivatization procedure and chiralGC method for the enantiomeric deter-mination of L- and D-carnitine« prejelnagrado za odli~no predstavitev posterja.Nagrada je enoletno brezpla~no prejemanjerevije »Chromatographia«.

- Dr. Natalja Fjodorova, raziskovalka vLaboratoriju za kemometrijo je dobilanagrado za najbolj{i poster na mednarodnikonferenci »Achievments in chemical techno-logy and design of textiles, synthesis andapplication of dyestaffs«, ki je bila v St-Petersburgu, Rusija, od 10. do 13. Novembra2009. Poster z naslovom »Uporaba nevron-skih mre` (bottleneck feed-forward neuralnetworks mapping) za dolo~anje optimalnihparametrov pri barvanju vlaken« sta pripravilis soavtorico M. Novi~ na podlagi ekspe-rimentalnih podatkov, ki jih je prispevala T.Diankova.

- Amrita Roy Choudhury, mlada raziskovalkav Laboratorij za kemometrijo je dobilanagrado za najbolj{i poster na konferenciCMTPI (Computational Methods in Toxicologyand Pharmacology integrating InternetResources), ki je bila v Istambulu, Tur~ija, od

Ma~ek, work mentor: Dr. Roman Gabrov{ek(L09)

Other awards- Dr. Katja Rebolj, researcher at the Labo-

ratory for Biosynthesis and Biotransformationwas awarded a one-year scholarship from theWorld Federation of Scientists (WFS), for theproject titled »Structural and FunctionalResearch into the Mycobacterial Proteins thatBind the Cyclic Nucleotides«, taking placeunder the mentorship of Dr. MarjetkaPodobnik.

Two awards at the international scientificsymposium “8th Balaton Symposium on HighPerformance Separation Methods and 15thInternational Symposium on SeparationSciences” (2 - 4 September 2009, Siófok,Hungary):- Vesna Glavnik, junior researcher at the

Laboratory for Food Chemistry, was given theaward for the best poster for her contributiontitled “A Comparison of TLC and HPLCMethods for Determining (-)-Epicatechin andProcyanidin B2 in Chocolate”. The award isone-year free subscription to the magazine“Journal of Planar Chromatography – ModernTLC”.

- Alen Albreht, junior researcher at theLaboratory for Food Chemistry, was given theaward for the excellent presentation of aposter for his contribution titled »A NovelDerivatization Procedure and Chiral GCMethod for the Enantiomeric Determinationof L- and D-carnitine«. The award is a one-year free subscription of the magazine“Chromatographia”.

- Dr. Natalja Fjodorova, researcher at theLaboratory for Chemometrics, was given theaward for the best poster at the internationalconference “Achievements in the ChemicalTechnology and Design of Textiles, Synthesis

29


and Application of Dyestaffs” which tookplace in St. Petersburg, Russia, from 10 to13 November 2009. She created the posterentitled »The Use of Neural Networks(Bottleneck Feed-forward Neural NetworksMapping) for Defining the Optimum Para-meters in Fibre-dyeing«, together with theco-author M. Novi~, on the basis of expe-rimental data contributed by T. Diankova.

- Amrita Roy Choudhury, junior researcherat the Laboratory for Chemometrics, wasgiven the award for the best poster at theCMTPI conference (Computational Methodsin Toxicology and Pharmacology integratingInternet Resources), which took place inIstanbul, Turkey, from 4 to 8 July 2009. Thetitle of the poster is “The Prediction of theTransmembrane Regions of Proteins from theInformation on Sequences – The Chemo-metric Processing of Transmembrane Pro-teins«.

4. Do 8. Julija 2009. Naslov postra je»Napoved transmembranskih regij proteinoviz informacij o sekvencah - kemometri~naobdelava transmembranskih proteinov«.

30


31

Splo{ni sektorGeneral Sector

Zaposleni v splo{nem sektorju

General Sector - Employees

SPLO[NI SEKTOR / GENERAL SECTORJezernik Ma{a – v.d. pomo~nika direktorja /

acting assistant director

ê{novar Joì - v.d. pomo~nika direktorja / actingassistant director

- GLAVNA PISARNA / MAIN OFFICE

Skumavc Meta

- KNJI@NICA / LIBRARY

Kramberger Lucija (vodja / head)

Grah Lilijana

- KADROVSKA SLU@BA / PERSONNELOFFICE

Svetic Tanja (vodja / head)

Mrak Velesa

- SEKRETARIAT / SECRETARIAT

Jer{e Ur{a

- SLU@BA ZA ODNOSE Z JAVNOSTMI /PUBLIC RELATIONS OFFICE

Pirc Brigita

- ADMINISTRATIVNA IN DRUGA PODPORA/ADMINISTRATIVE AND OTHER SUPPORT

Babnik Izidor

Dobnikar Francka

Husi} Muharem

Merzel Marija

Petrov~i~ Vida

Zupan~i~ Andreja

- TEHNI^NE DELAVNICE / TECHNICALSERVICES

Vidmar Robert (vodja / head)

Ambro` Toni

32

Splo{ni sektorGeneral sector

Babnik Gregor

Smole Marjan

Vrhovec Pavel

SEKTOR ZA FINAN^NO EKONOMSKEZADEVE / FINANCE AND ACCOUNTINGDEPARTMENTTrtnik Aljo{a – pomo~nik direktorja

- RAÛNOVODSTVO / ACCOUNTING

Skok Zlatka (vodja / head)

Goren{ek Vedrana

Oblak Irena

Pintari~ Janja

Stritih Radovan

Volov{ek Tanja

- PLAN IN ANALIZE / PLANNING ANDANALYSES

Dori} Barbara (vodja / head)

Miri~ Maja

[temberger Neda

[TIPENDIJE / SCOLARSHIPSMiklavi~ [pela

Grilc Miha

33

Laboratorij za ra~unalni{ke bioznanosti in bioinformatikoLaboratory for the Biocomputing and Bioinformatics

L01Laboratorij za ra~unalni{ke bioznanostiin bioinformatiko

Laboratory for the Biocomputingand Bioinformatics

VODJA / HEADdr. Janez Mavri

RAZISKOVALCI / RESEARCHERSprof. dr. Branko Bor{tnikdr. Andrej Perdihdr. Danilo Pumpernikdr. Jernej Stareprof. dr. Toma` [olmajer

MLADI RAZISKOVALCI /YOUNG RESEARCHERSRok Bor{tnarMatja` BrvarGordana Pirc

[TUDENTJE / STUDENTSJan BitencMatic PavlinMatej Repi~

34


PODRO^JA DEJAVNOSTIRaziskovalni program P1-0012 Molekulskesimulacije, bioinformatika in na~rtovanjeu~inkovin (vodja: B. Bor{tnik)- Simulacija encimske katalize

- Kvantno kemijski izra~uni strukturnih in ele-ktronskih parametrov molekul ter supramole-kularnih in kristalini~nih sistemov

- Simulacija prenosa protona v biolo{ko intehnolo{ko zanimivih sistemih z metodamiklasi~ne in kvantne molekularne dinamike

- [tudij reakcij, povezanih s karcinogenezo

- Prou~evanje strukture in katalitske aktivnostizeolitnih katalizatorjev

- Bioinformatika in {tudij biolo{ke evolucije namolekularni osnovi

- Statisti~na mehanika

- Z metodo racionalnega na~rtovanja novihzdravilnih u~inkovin na osnovi strukture re-ceptorja prou~ujemo mehanizem inhibicijeencimov in na~rtujemo nove, potencialnobiolo{ko aktivne spojine

RESEARCH ACTIVITIESResearch program P1-0012 Molecular sim-ulation, bioinformatics and drug design(principal investigator: B. Bor{tnik)- Simulation of enzyme catalysis

- Quantum chemical studies of structure ofmolecules, clusters and crystals

- Classical and quantum simulation of protontransfer in biologically and technologicallyrelevant systems

- Studies of reactions related to carcinogene-sis

- Studies of structure and catalytic activity ofzeolite catalysts

- Bioinformatics and studies of biological evo-lution on the molecular basis

- Statistical mechanics

- Structure-based drug design approach is usedfor mechanistic studies of enzyme inhibitionand design of novel bioactive compounds

Research project J1-0308 Structure baseddesign of novel inhibitors of DNA gyrase(principal investigator: T. [olmajer)

35


Raziskovalni projekt J1-0308 Strukturnopodprto na~rtovanje novih inhibitorjevDNA giraz (vodja: T. [olmajer)

Raziskovalni projekt J1-2014 Dinamikaprenosa protona v biolo{kih sistemih (vod-ja: J. Mavri)

BIBLIOGRAFIJA8 izvirnih znanstvenih ~lankov2 samostojna znanstvena sestavka ali

poglavja v monografski publikaciji11 objavljenih povzetkov znanstvenih pris-

pevkov na konferencah2 predavanji na tujih univerzah2 prispevka na konferencah brez natisa1 vabljeno predavanje na konferenci brez

natisa2 doktorata1 uredni{tvo revije

GLAVNI DOSE@KI V LETU 2009- LK-157 je tricikli~ni karbapenem z zaviralnim

u~inkom na beta laktamaze razreda A in C.Pri testiranju na o~i{~ene encime TEM-1 inSHV-1 je bil u~inkovit v nanomolarnih kon-cetracijah (IC

50s). LK-157 je zaviral AmpC β-

laktamazo (IC50

, 62 nM) >2,000-krat bolju~inkovito kot klavulanska kislina acid inpribli`no 28-krat bolj u~inkovito kot tazobak-

SLIKA 1:

Geometrije superponiranih optimiziranih tetraedrskih

reakcijskih intermediatov 1-3, z ADP, Qm obravna-

vanimi molekulami vode in Mg ioni.

FIGURE 1:

Superimposed geometries of the optimized tetrahe-

dral reaction intermediates 1–3, together with ADP,

QM treated waters, and magnesium ions.

Research project J1-2014 Proton transferdynamics in biological systems (principalinvestigator: J. Mavri)

BIBLIOGRAPHY8 Original Scientific Articles2 Independent Scientific Component Parts in

Monographs11 Published Scientific Conference Con-

tribution Abstracts2 Invited Lectures at Foreign Universities2 Unpublished Conference Contributions1 Unpublished Invited Conference Lecture2 Doctoral Dissertations1 Journal Editorship

IMPORTANT ACHIEVEMENTS IN 2009- LK-157 is a novel tricyclic carbapenem with

potent activity against class A and class C β-lactamases. When tested against the purifiedTEM-1 and SHV-1 enzymes, LK-157 exhibit-ed nanomolar inhibitory concentrations(IC

50s). Moreover, LK-157 inhibited AmpC β-

lactamase (IC50

, 62 nM) and was >2,000-foldmore potent than clavulanic acid and approx-imately 28-fold more active than tazobactam.The in vitro activities of LK-157 in combina-tion with amoxicillin, piperacillin, ceftazidime,cefotaxime, ceftriaxone, cefepime, cefpirome,and aztreonam against an array of Ambler

36


SLIKA 2:

(A) aktivno mesto MurD definirano okrog vezanega

N-sulfonil glutamatnega inhibitorja v kristalni struk-

turi 2JFF.pdb. (B,C) izra~unani legi spojin 14 (levo) in

16 (desno) iz virtualnega re{etanja (sidranih s pro-

gramom GOLD) v aktivnem mestu MurD. Za primer-

javo je predstavljena eksperimentalno dolo~ena lega

N-sulfonil glutamatnega inhibitorja.

FIGURE 2:

(A) Representation of the MurD active site defined

around the bound N-sulfonyl-glutamic acid inhibitor

in a 2JFF.pdb crystal structure. (B, C) GOLD-calculat-

ed binding poses of VS hit compounds 14 and 16

docked into the 2JFF binding site. Experimental bind-

ing mode of the bound N-sulfonyl-glutamic acid in-

hibitor in 2JFF crystal structure is shown for compar-

ison.

tam. in vitro aktivnost LK-157 v kombinacijiz penicilini in cefalosporini proti seriji bakter-ijski sevov, pridobljenih iz klinike, ki producira-jo Amblerjeve beta laktamaze razreda A inC, smo ovrednotili v sinergiji, in primerjali sklavulansko kislino, tazobaktamom in sulbak-tamom. LK-157 se je pokazal kot u~inkovitβ-laktamazni inhibitor, z u~inkom na β-lak-tamaze razreda A in C, kar je nujno za upo-rabo v kliniki, glede na nara~ajo~i trend bak-terijskih sevov odpornih na β-laktamske an-tibiotike (delo v sodelovanju z Lek d.d. inNabriva Therapeutics AG, Dunaj, Avstrija).

- Peptidoglikanska biosintezna pot predstavljavrsto potencialnih tar~ za na~rtovanje proti-bakterijskih u~inkovin, ki so privla~ne zaradiselektivne toksi~nosti. Znotraj te poti soobetavne tar~e predvsem iz druìne Murligaz. Na osnovi kristalnih struktur MurD vkompleksu z N-sulfonil glutamatnimi zaviralcismo naredili virtualno re{etanje baz spojin, skombiniranjem 3D strukturnih farmakofor insidranja. Identificirali smo nov razred zaviral-cev - benzen 1,3-dikarboksilnih derivatov –z dualno zaviralno aktivnostjo na MurD inMurE.

- Strukturne {tudije N-sulfonil glutamatnihzaviralcev MurD so omogo~ile {tudij vezave,

class A and class C-producing bacterial strainsderived from clinical settings were evaluatedin synergism experiments and compared withthose of clavulanic acid, tazobactam, andsulbactam. LK-157 proved to be a potent β-lactamase inhibitor, combining activityagainst class A and class C β-lactamases,which is an absolute necessity for use in theclinical setting due to the worldwide increas-ing prevalence of bacterial strains resistant toβ-lactam antibiotics (work performed in col-laboration with researchers of Lek d.d. andNabriva Therapeutics AG, Vienna, Austria).

- The peptidoglycan biosynthetic pathway pro-vides an array of potential targets for anti-bacterial drug design, attractive especiallywith respect to selective toxicity. Within thispathway, the members of the Mur ligase fam-ily are considered as promising emerging tar-gets for novel antibacterial drug design.Based on the available MurD crystal struc-tures co-crystallised with N-sulphonyl glutam-ic acid inhibitors, a virtual screening campaignwas performed, combining three-dimension-al structure-based pharmacophores andmolecular docking calculations. A novel classof glutamic acid surrogates - benzene 1,3-dicarboxylic acid derivatives - were identified

37


kar daje informacijo za fazo optimizacije spo-jine vodnice. Z metodo linearne interakcijskeenergije (LIE) smo izra~unali vezavne prosteenergije za serijo N-sulfonil-glutamatnih za-viralcev. Analize interakcijske energije med 20-ns MD trajektorijami so pokazale, da so nep-olarne van der Waalsove interakcije pomem-bne za vezavo teh inhibitorjev in odli~no uje-manje z eksperimentalnimi prostimi energi-jami vezave.

- MurD (UDP-N-acetilmuramoil-L-alanine:D-glutamate ligaza), tridomenski bakterijskiprotein katalizira visoko specifi~no vezavo D-glutamata na citoplazmatski intermediatUDP-N-acetil-muramoil-L-alanine (UMA) inpri tem uporablja hidrolizo ATP v ADP in P

i.

Ta reakcija je del biosinteze peptidoglikana.Uporabili smo B3LYP QM nivo teorije s simu-lacijami na osnovi empiri~nega potencialnegapolja, da smo ovrednotili tri mo`ne reakci-jske poti do tetraedrskega intermediata. Zmetodo z replikami smo generirali reakcijskepoti med startnimi strukturami in tetraedr-skimi intermediati, in na ta na~in lahkoprimerjali te poti z kineti~nimi in strukturni-mi meritvami za ta encim.

- [tudirali smo karcinogenost kon~nega kar-cinogena stirena. Preu~evali smo kemijskoreakcijo med stiren-7,8-oksidom in DNA (gvanin na mestu 7). Izra~une rektivnosti smoizvedli na Hartree-Fockovem in DFT nivoju zuporabo fleksibilnih baznih setov. Efekte po-larne okolice smo opisali z metodo Lan-gevinovh dipolov. Izra~unana vrednost akti-vacijske energije se dobro ujema z eksperi-mentalno vrednostjo 26.52 kcal/mol.

- Titanosilikalitni zeolitni katalizator TS-1 imapomembno vlogo v razli~nih vejah industri-je, saj u~inkovito katalizira oksidativnepretvorbe majhnih organskih molekul. Mednajpomembnej{e tovrstne reakcije sodi epok-sidacija propena z vodikovim peroksidom.Navkljub {tevilnim ra~unskim in eksperimen-talnim {tudijem ostajajo {tevilne podrobnos-ti, povezane s katalitsko aktivnostjo TS-1,

and found to possess dual MurD and MurEinhibitory activity.

- Structural studies of N-sulfonyl-glutamic acidinhibitors of MurD have made possible theexamination of binding modes of this classof compounds, providing valuable informa-tion for the lead optimization phase of thedrug discovery cycle. Binding free energieswere calculated for a series of MurD N-sulphonyl-Glu inhibitors using the linear in-teraction energy (LIE) method. Analysis ofinteraction energy during the 20-ns MD tra-jectories revealed non-polar van der Waalsinteractions as the main driving force for thebinding of these inhibitors, and excellentagreement with the experimental free ener-gies was obtained.

- MurD (UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase), a three-domain bacterialprotein, catalyses a highly specific incorpo-ration of D-glutamate to the cytoplasmic in-termediate UDP-N-acetyl-muramoyl-L-alanine (UMA) utilizing ATP hydrolysis to ADPand P

i. This reaction is part of a biosynthetic

path yielding bacterial peptidoglycan. TheB3LYP QM level of theory with empirical forcefield simulations were used to evaluate threepossible reaction pathways leading to tetra-hedral intermediate formation. The replicapath method was used to generate the reac-tion pathways between the starting structuresand the corresponding tetrahedral reactionintermediates, offering direct comparisonswith a sequential kinetic mechanism and theavailable structural data for this enzyme.

- Carcinogenicity of the styren ultimate carcin-ogen was studied by quantum chemicalmethods. We studied chemical reactionbetween styrene-7,8-oxide and DNA, in par-ticular guanine at position N7. Calculationswere performed by Hartree-Fock and DFTmethods in conjunction with flexible basissets. Effects of solvation were consideredusing the Langevin dipoles method. The cal-culated activation free energies are in good

38


SLIKA 3:

Tetraacetiletan v kristalini~nem stanju je tipi~ni sis-

tem s kratko intramolekularno vodikovo vezjo in pred-

stavlja izziv za prou~evanje vpliva fluktuirajo~e

periodi~ne kristalini~ne okolice na lastnosti vodikove

vezi.

FIGURE 3:

Tetraacetylethane is a benchmark system with a short

intramolecular hydrogen bond and represents a chal-

lenge for computational studies of the influence of

fluctuating periodic crystalline environment on the

properties of the hydrogen bond.

slabo poznane. Uvodni korak k razumevanjukatalitske aktivnosti je podrobno poznavanjeepoksidacije propena z vodikovim peroksid-om, zato smo z natan~nimi DFT metodamisimulirali reakcijski mehanizem in ovrednotilivpliv molekul vode, reakcijskega polja topila,elektri~nega polja in eksplicitne zeolitne oko-lice na aktivacijsko pregrado in reakcijskimehanizem.

- Razvili smo izbolj{ano metodologijo zare{evanje stacionarne vibracijske Schrödinger-jeve ena~be, ki je bistveni del ra~unskeobravnave anharmoni~nih molekulskih vi-bracij, kakr{ne poznamo v kratkih vodikovihvezeh. Novi pristop temelji na metodologijikon~nih elementov in omogo~a natan~no inhitro re{evanje, s tem pa tudi raz{iritev namultidimenzionalne vibracijske probleme.

agreement with the experimental value of26.52 kcal/mol.

- Owing to high efficiency in catalyzing oxida-tive transformations of small organic mole-cules, the titanosilicalite zeolite catalyst TS-1is highly relevant for a variety of industrialapplications. However, many aspects of theorigin of its catalytic activity and reactionmechanisms are still poorly known. A detailedinsight into the mechanism of propene epox-idation reaction by hydrogen peroxide – oneof the most important reactions catalysed byTS-1 – is essential for the understanding offactors that govern catalytic activity. We mod-eled the propene epoxidation reaction in thegas phase, evaluated the reaction mecha-nism, and studied the influence of watermolecules, solvent reaction field, electric field

39


Formalizem smo testirali na realnih sistemihs kratko vodikovo vezjo, ki smo jih prou~evaliè prej, ter na modelnih potencialih; formal-izem se je v vseh ozirih izkazal za zanesljive-ga.

- S kombinacijo ramanske spektroskopije inperiodi~nih kvantnokemijskih ra~unov smo{tudirali strukturo in dinamiko kratkih vodik-ovih vezi, ki povezujejo karboksilne skupine zmolekulami vode v kristalih dihidrata oksalnekisline. Najbolj zanimivi so temperaturniu~inki na obrise vale~nega nihanja O-H, ki serazteza med 2000 cm-1 in 1400 cm-1. Izred-no mo~ne spremembe intenzitet nekaterihkomponent tega traku kaèjo na mehanizemsamozajetja polaronske eksitacije. Prej{njemeritve temperaturne in frekven~ne odvisnos-ti ac prevodnosti sistema so bile pripisanetvorbi polaronov.

- V okviru dela na podro~ju bioinformatike smonadaljevali delo v dveh smereh. Na podro~ju{tudija homopeptidnih segmentov v aminok-islinskih zaporedjih proteinov smo se poglo-bili v evolucijsko zgodovino tandemskihponovitev na ravni DNA zaporedij. Pokazalismo, da so nekatere ponovitve stare ‘e ve~kot pol milijarde let, saj so skupne tako razno-likim taksonom, kot so ribe in sesalci. Poka-zali smo pa tudi, da se homopeptidi {e ved-no spreminjajo s podobno dinamiko, kot os-tale kategorije peptidnih zaporedij. Z analizoprimerjav ~love{kih in {impanzjih genov smokvantificirali evolucijsko dinamiko znotrajhomopeptidnih segmentov.

- Na podro~ju {tudija to~kovnih mutacij smose osredoto~ili na usmerjenost zamenjav pridinukleotidih. Pokazali smo, da pretoki medpari dinukleotidov niso simetri~ni, ampakobstojajo znatne nesimetrije, ki jih je potreb-no razdeliti na dve komponenti. Del nesimetrijse kompenzira znotraj mutacijskih krogotok-ov, preostali del pa povzro~a dolgoro~ne spre-membe. V primeru ~love{kega genoma smopokazali, da se zmanj{uje vsebnost citozinain gvanina.

and explicit zeolite environment on the acti-vation barrier and reaction pathway.

- We developed an improved methodology forsolving of the vibrational Schrödinger equa-tion, which represents an essential step inthe treatment of anharmonic vibrations of-ten present in short hydrogen bonds. Ourapproach is based on the Finite ElementMethod, enabling fast and reliable treatment,with the possibility of application to multidi-mensional vibrational problems. The formal-ism has been tested on benchmark hydro-gen-bonded systems and model potentials,confirming its reliability and efficiency.

- By means of Raman spectroscopy and peri-odic quantum calculations we studied thestructure and dynamics of short, strong hy-drogen bonds connecting the carboxylicgroup and water molecules in the crystal ofoxalic acid dihydrate. The assignment of nor-mal modes has been supported by CRYS-TAL06 calculations. Most interesting are ex-tremely strong temperature effects on theintensity of the component bands formingthe complex envelope of the OH stretchingband that appears between 2000 cm-1 and1400 cm-1. Their origin is being sought in selftrapped, polaron like excitations. The previ-ously observed temperature and frequencydependent ac conductivity of the system havebeen attributed to polaron tunnelling.

- In the framework of the research in the fieldof bioinformatics the work was continued intwo directions. When studying the homopep-tide segments the emphasis was given to theevolutionary history of tandem repeats at theDNA level. We have shown that certain re-peats are as old as half a billion of years, be-cause they are common to such a diverse taxaas fishes and mammals. We have also shownthat the homopeptides are still subjected tothe mutational changes in a similar way asthe other sequence categories. By compar-ing human and chimpanzee gene sequenceswe were able to quantify the evolutionary

40


SODELOVANJE Z INDUSTRIJSKIMI IN DRU-GIMI PARTNERJIS podjetjem Lek, ~lanom skupine Sandoz, eno-ta Raziskave u~inkovin, smo sodelovali na raz-voju novih u~inkovin na antiinfektivnem terape-vtskem podro~ju.

MEDNARODNO SODELOVANJE- COST projekt CM0801 “New Drugs for Ne-

glected Diseases” (vodja: T. [olmajer)

- ARRS-MS-RS-03-B-2009 Srbija–Slovenija:sodelovanje na podro~ju tehnologije: Anali-za kvantitativnih relacij med strukturo in ak-tivnostjo, ra~unalni{ko na~rtovanje in sinte-za piridinskih derivatov kot potencialnih pro-tirakovih u~inkovin (vodja: T. [olmajer)

- ARRS-BI-US/09-12-010: ZDA-Slovenija: bilat-eralno sodelovanje z Los Alamos NationalLaboratory, projekt Katalitska aktivnost tita-nosilikalitnih zeolitov (vodja: V. Kau~i~, L09)

- ARRS-BI-HR/09-10-050 Hrva{ka-Slovenija:bilateralno sodelovanje z In{tututom RudjerBo{kovi}, projekt Kislinsko-bazne in tavtomer-ne lastnosti biolo{ko pomembnih spojin vraztopinah (vodja: J. Stare)

POMEMBNI IN[TRUMENTI IN OPREMAPC/Linux multira~unalni{ki sistem v obsegu cca.200 procesorskih jeder.

IZOBRA@EVANJE IN OBISKI / GOSTOVANJA- Andrej Perdih: Dinami~ni model encima MurD

iz E. coli in in silico na~rtovanje novih inhibi-torjev; doktorska disertacija (mentor: T. [ol-majer).

- Mladi raziskovalec Borut Tone Oblak je v letu2009 uspe{no zaklju~il usposabljanje z za-govorom doktorske disertacije na Fakulteti zamatematiko in fiziko Univerze v Ljubljani.

- J. Stare je bil na {tirimese~nem delovnemobisku v Laboratory of Computational Chem-istry and Biochemistry, EPFL, Lozana, [vica(gostiteljica: prof. Ursula Rothlisberger).

dynamics within the homopeptide segments.

- In the field of study of point mutations weput under scrutiny the directionality of pointmutations on dinucleotide level. We haveshown that the fluxes between the dinucle-otide pairs are not running in symmetricalway, since significant asymmetries arepresent. The asymmetries can be split intotwo components. One component is alwayscompensated within the mutational net-works, while the other component gives riseto large scale temporal changes. We haveshown that in the case of human genomethe genomic content of guanine and cyto-sine is diminishing.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERSIn collaboration with Lek, a Sandoz company,Drug Discovery we were developing novelchemical entities (NCE’s) in the antiinfectivetherapeutic areas.

INTERNATIONAL COLLABORATION- The COST action CM0801 “New Drugs for

Neglected Diseases” (principal investigator T.[olmajer)

- ARRS-MS-RS-03-B-2009 Serbia–SloveniaTechnology Co-operation “Quantitative struc-ture-activity relationships, computer-aideddesign and synthesis of pyridine derivativs aspotential anticancer drugs« (principal inves-tigator: T. [olmajer)

- ARRS-BI-US/09-12-010: USA-Slovenia: bilat-eral project with Los Alamos National Labo-ratory, »Catalytic activity of titanosilicalitezeolites« (principal investigator: V. Kau~i~,L09)

- ARRS-BI-HR/09-10-050 Croatia-Slovenia: bi-lateral project with Rudjer Bo{kovi} Institute,»Acid-base and tautomeric properties of bi-ological molecules in the solution« (principalinvestigator: J. Stare)

41


MAJOR EQUIPMENTPC/Linux computer cluster with about 200 CPUcores

EDUCATION AND IMPORTANT VISITS- Andrej Perdih: Dynamical model of the E. coli

MurD enzyme and in silico design of novelinhibitors- PhD Dissertation (thesis supervi-sor: T. [olmajer).

- Young researcher Borut Tone Oblak finishedhis doctoral studies by defending his doctor-al thesis at the Faculty of Mathematics andPhysics, University of Ljubljana.

- J. Stare was visiting for four months the Lab-oratory of Computational Chemistry and Bi-ochemistry at EPFL, Lausanne, Switzerland(host: Prof. Ursula Rothlisberger).

42


43

Laboratorij za spektroskopijo materialovLaboratory for Spectroscopy of Materials

L02Laboratorij za spektroskopijo materialov

Laboratory for Spectroscopy of Materials

VODJA / HEADprof. dr. Boris Orel

RAZISKOVALCI / RESEARCHERSdr. Zorica Crnjak Oreldoc. dr. Marta Klanj{ek Gundedr. Angela [urca Vukdr. Lidija Slemenik Per{edr. Ivan Jerman

MLADI RAZISKOVALCI/YOUNG RESEARCHERSMarko BitencNina HauptmanMatja` KoèljMetka HajzeriMarija ôlovi}Podbr{~ek PeterMa{a @vegli~Japi~ DajanaAlja` Vil~nik (MR iz gospodarstva)Miha Steinbücher Miha (MR iz gospodarstva)Mojca Fri{kovec (MR iz gospodarstva)

TEHNI^NO OSEBJE / TECHNICAL STAFFHelena SpreizerTeja Medved

PRIPRAVNIKI/TRAINEESAle{ Matja{i~Kristina TrevenMiodrag Mitrovi}^rtomir Martinjak

44


PODRO^JA DEJAVNOSTIV Laboratoriju za spektroskopijo materialovrazvijamo nanokompozitne materiale zarazli~ne aplikacije:- sinteza razli~nih oligomernih poliedri~nih

silseskvioksanov (POSS), ki se lahko upo-rabljajo kot aditivi v razli~nih materialih;

- POSS molekule kot univerzalni dispergatorjiza pripravo premazov;

- multifunkcionalne nanokompozitne prevlekeza tekstil, tudi z antibaktericidnimi lastnostmi;

- multifunkcionalne nanokompozitne anti-korozijske prevleke za kovine;

- sinteza razli~nih inhibitorjev kot dodatkov zaantikorozijske prevleke kovin;

- nanostrukturne plasti z interkalacijskimilastnostmi;

- protonsko prevodne membrane za gorivnecelice;

- trdne elektrolite na osnovi ionskih teko~in zaelektrokromna (pametna) opti~no preklopnaokna in za Grätzlove fotoelektrokemijskecelice (predvsem na osnovi ionskih teko~in);

- priprava nanodelcev na osnovi Cu- in Zn-oksidov;

RESEARCH ACTIVITIESIn Laboratory for Spectroscopy of Materials wedevelop nanocomposite materials for variousapplications:- synthesis of various oligomeric polyhedral

silsesquioxanes (POSS), which can be usedas additives in different materials;

- POSS molecules as universal dispergators forthe preparation of coatings;

- multifunctional nanocomposite coatings fortextile, also with antibacterial properties;

- multifunctional nanocomposite corrosionprotective coatings for metals;

- synthesis of various inhibitors as additives foranticorrosion coatings for metals;

- nanostructured layers with intercalationproperties;

- proton conductive membranes for fuel cells;

- solid electrolytes on the basis of ionic liquidsfor electrochromic (smart) optically switch-able windows and for Grätzel photoe-lectrochemical cells (mainly on the basis ofionic liquids);

- preparation of nanoparticles on the basis ofCu- and Zn-oxides;

45


- spektralno selektivni barvni premazi zason~ne zbiralnike in fasade zgradb;

- razvoj analiznih in eksperimentalnih pristopovza raziskave strukture materialov, opti~nihlastnosti (barva, termi~na emisivnost) inpovr{inskih lastnosti (plazemske tehnologije);

- uporaba reaktivnih in selektivnih plazemskihtehnologij;

- raziskave materialov, ki so pomembni pritisku;

- barve in barvna metrika.

Spletni naslov L-02:http://www.ki.si/index.php?id=186

BIBLIOGRAFIJA16 izvirnih znanstvenih ~lankov2 strokovna ~lanka1 samostojni strokovni sestavek ali poglavje

v monografski publikaciji3 intervjuji

- spectrally selective coloured paint coatingsfor solar collectors and façades of buildings;

- the development of analytical and experimen-tal approaches for the investigation of struc-ture of various materials, optical properties(colour, thermal emisivity) and surface prop-erties (plasma technology);

- applications of reactive and selective plasmatechnologies;

- materials for printing technologies;

- colours and colorimetry.

Internet address L-02: http://www.ki.si/index.php?id=186&no_cache=1

BIBLIOGRAPHY16 Original Scientific Articles2 Professional Articles1 Independent Professional Component

Part in a Monograph3 Interviews

SLIKA 1:

Shematska predstavitev kermeta, narejenega po

vakuumskem postopku, ki se uporablja v komercialnih

absorberjih. Antikorzijska plast nanokompozita je

izvle~ena z rde~o ~rto (debelina okoli 20 nm).

FIGURE 1:

Schematic presentation of cermet, prepared by

vacuum process, used in commercial absorbers.

Anticorrosion film of nanocomposite is shown with

the red line (thickness approx. 20 nm).

46


3 srednje{olski, osnovno{olski ali drugiu~beniki z recenzijo

2 drugi u~ni gradivi12 objavljenih znanstvenih prispevkov na

konferencah23 objavljenih povzetkov znanstvenih

prispevkov na konferencah3 patentne prijave1 predavanje na tuji univerzi13 prispevkov na konferencah brez natisa4 diplome3 magisteriji2 uredni{tvi revij

GLAVNI DOSE@KI V LETU 2009- KO@ELJ M. OREL B., [URCA VUK A., JERMAN

I. Method for preparation sol-gel corrosionprotecting coatings for solar absorbers =Postopek za sol-gel pripravo korozijskoza{~itnih prevlek za son~ne zbiralnike :Slovenian patent application no. P-2009-00085 (30 March 2009). Ljubljana: Urad RS

3 Reviewed Secondary and Primary SchoolTextbooks or Other Textbooks

2 Other Educational Materials12 Published Scientific Conference Contribu-

tions23 Published Scientific Conference Contribu-

tion Abstracts3 Patent Applications1 Invited Lecture at Foreign University13 Unpublished Conference Contributions4 Undergraduate Theses3 Master’s Theses2 Journal Editorships

IMPORTANT ACHIEVMENTS IN 2009- KO@ELJ, Matja`, OREL, Boris, [URCA VUK,

Angela, JERMAN, Ivan. Method for prepara-tion sol-gel corrosion protecting coatings forsolar absorbers = Postopek za sol-gel pripravokorozijsko za{~itnih prevlek za son~nezbiralnike : Slovenian patent application no.

SLIKA 2:

Shematski prikaz neopla{~enih, s silanskim nano-

kompozitom opla{~enih delcev pigmenta in njihova

vklju~enost v polimerno vezivo premaza. Silan, ki

poskrbi za tvorbo nanokompozitnega ovoja, je

prikazan s pu{~ico.

FIGURE 2:

Schematic presentation of untreated with silane

nanocomposite coated pigment particles and their

incorporation in polymer binder of the coating. Silane,

responsible for the formation of nanocomposite coat-

ing, is shown with the arrow.

47


za intelektualno lastnino, 2009.

Predmet tega izuma je postopek za sol-gelpripravo korozijsko za{~itnih prevlek zason~ne zbiralnike, narejene iz tankih plastikermetov nane{enih na kovine. Bistvo izumaso procesi za pripravo ultra tankih prevlek (0.5do 500 nm), ki ne poslab{ajo opti~nihlastnosti son~no selektivnih povr{in. Prevlekeso pripravljene z me{anjem vsaj enegamerkapto silana z drugim silanom v organ-skem topilu z vodo in kislinskim katal-izatorjem. Tako za{~iteni absorberji izkazujejoodli~ne protikorozijske lastnosti, saj zdrìjove~ kot 20 dni slane komore.

- KO@ELJ M., OREL B., STEINBÜCHER M.,JERMAN I., VODLAN M. Amilosilane modi-fied pigments for spectrally selective coatings,method for preparation and their use as coat-ings = Pigmenti, modificirani z aminosilaniza spektralno selektivne premaze, metoda zanjihovo pripravo in uporabo v premazih :Slovenian patent application no. P-2009-00147 (22 May 2009). Ljubljana: Urad RS zaintelektualno lastnino, 2009.

^rni in barvasti (rde~i, zeleni, modri) premaziso bili pripravljeni kot spektralni premazi,neodvisni od debeline (thickness insensitivespectrally selective (TISS)) za fasadne son~neabsorberje na osnovi poliuretanskega veziva.Nizko emitivnost barv smo dosegli z uporabonizko emisivnih aluminijevih lusk, ~rn pigmentpa smo dodajali za uravnavanje son~neabsorptance. TISS barvni premazi zdruùjejoprednosti barv (dolgoìvost in kemijskaodpornost, barvne nianse in preprostaaplikacija) z njihovo spektralno selektivnostjo.

- VIL^NIK A., JERMAN I., [URCA VUK A.,KO@ELJ M., OREL B., TOM[I^ B., SIMONÎ^B., KOVA^ J. Langmuir, 2009, 25 (10), 5869-80.

V nadaljevanju predhodnih {tudij so bileraziskane omakalne lastnosti hidofobnegabis-ureapropyltrietoksisililpropil- termi-niranega polidimetilsiloksanskega 1000(PDMSU) sol-gel hibrida, ki tvori pralno

P-200900085 (30 March 2009). Ljubljana:Urad Republike Slovenije za intelektualnolastnino, 2009. 15 str.

The subject of this invention is a sol-gel pro-cedure for the preparation of anticorrosioncoatings for solar collectors, prepared fromcermets applied on metals. Core of this in-vention are processes for the preparation ofultra thin coatings, i.e. from 0.5 to 500 nm,which do not deteriorate optical propertiesof solar selective surfaces. The coatings wereprepared with mixing of at least onemercapto silane with, another silane in or-ganic solvent with water and acid. So pro-tected absobers have excellent anticorrosionstability, that is more than 20 days in slat spraychamber.

- KO@ELJ M., OREL B., STEINBÜCHER M.,JERMAN I., VODLAN M. Amilosilane modi-fied pigments for spectrally selective coatings,method for preparation and their use as coat-ings = Pigmenti, modificirani z aminosilaniza spektralno selektivne premaze, metoda zanjihovo pripravo in uporabo v premazih :Slovenian patent application no. P-2009-00147 (22 May 2009). Ljubljana: Urad RS zaintelektualno lastnino, 2009.

Black and coloured (red, green, blue) paintswere prepared for use as thickness insensi-tive spectrally selective (TISS) paint coatingsfor solar facade absorbers on the basis ofpolyurethane binder. A low emittance of thepaints was achieved by using low-emittancealuminium flake pigments, while black pig-ment was added to adjust solar absorptance.TISS paint coatings combine the advantagesof paints (longevity and chemical resistance,variety of colours and simple application) withtheir spectral selectivity.

- VIL^NIK, Alja`, JERMAN, Ivan, [URCA VUK,Angela, KO@ELJ, Matja`, OREL, Boris,TOM[I^, Brigita, SIMONÎ^, Barbara, KOVA^,Janez. Structural properties and antibacte-rial effects of hydrophobic and oleophobicsol-gel coatings for cotton fabrics. Langmuir,

48


obstojne vodoodbojne apreture na bomba`-nih tkaninah. Dodatek 1H,1H,2H,2H-perflu-orooktiltrietoksisilana (PFOTES) k PDMSU dajenizko energijske prevleke na aluminiju.Regenerativna narava olje- in vodoodbojnihlastnosti pranih apretur iz PDMSU-PFOTES jepripisana povr{inski mobilnosti T8 PFOTESpoliedrov.

- KUNI^ R., KO@ELJ M., OREL B., [URCA VUKA., VIL^NIK A., SLEMENIK PER[E L., MERLINID., BRUNOLD S. Sol. energy mater. sol. cells,2009, 93 (5), 630-640.

Testi na poliuretanskih na debelino neob-~utljivih spektralno selektivnih (TISS) premazihnanesenih na bakrene podlage so daliinformacije o uporabni ìvljenjski dobi.Aktivacijska energija razdiralnega procesa jebila izra~unana na podlagi spremembvibracijskih trakov, ki so bili posneti vinfrarde~ih hemisferi~nih reflektan~nihspektrih TISS premazov izpostavljenihrazli~nim termi~nim obremenitvam. Pospe{enitestni postopek je potrdil, da se lahko varno

2009, vol. 25, issue 10, str. 5869-80.

In a continuation of previous studies, thewetting properties of the hydrophobic bis-ureapropyltriethoxysilylpropyl- terminatedpolydimethylsiloxane 1000 (PDMSU) sol-gelhybrid, which forms washing-resistant wa-ter-repellent finishes on cotton fabrics, werefurther investigated. The addition of 1H,1H,2H,2H-perfluorooctyltriethoxysilane (PFOTES)to PDMSU resulted in a low-energy surfaceon aluminum. The regenerative nature of thewater- and oil-repellent properties of washedPFOTES-PDMSU-finished cotton fabrics wasattributed to the surface mobility of the T8PFOTES based polyhedra.

- KUNI^, Roman, KO@ELJ, Matja`, OREL, Boris,[URCA VUK, Angela, VIL^NIK, Alja`, SLEME-NIK PER[E, Lidija, MERLINI, Du{an, BRUNOLD,Stefan. Adhesion and thermal stability ofthickness insesitive spectrally selective (TISS)polyurethane-based paint coatings on cop-per substrates. Sol. energy mater. sol. cells.¢Print ed.¥, 2009, vol. 93, no. 5, str. 630-640.

SLIKA 3:

Nekaj primerov uporabe premazov za izdelavo

son~nih absorberjev in sprejemnikov son~ne toplote.

FIGURE 3:

Examples of coating application in solar collectors

for producing heat.

49


uporablja v son~nih zbiralnikih za najmanj 45let.

- BITENC M., PODBR[ÊK P., CRNJAK OREL Z.,CLEVELAND M. A., PARAMO J. A., PETERS R.M., STRZHEMECHNY Y. M. Cryst. growth des.,2009, 9 (2), 997-1001.

Delce ZnO z 1D nanostrukturo smo pripraviliz nizko temperaturno homogeno preci-pitacijo cinkovega nitrata z ureo v me{anicivoda/etilen glikol. Velikost delcev in posle-di~no lastnosti materiala smo lahko dobrokontrolirali s ~asom sinteze in sestavoreakcijske me{anice.

Na manj{ih delcih s hrapavo povr{ino, smoopazili intenzivno luminesceco defektov podpovr{ino in pove~ano emisijo, povezano zrekombinacijami med povr{inskimi defekti. Podalj{ih reakcijskih ~asih so nastali dobrodefinirani nano delci z gladko pali~astoheksagonalno simetrijo na katerih smo, zaradimanj prisotnih defektov, izmerili manj{oemisijo.

- »Ve~funkcionalni premazi za popolnomapolimerne toplotne son~ne zbiralnike« MULTI-FUNCOAT, Matera Era-Net Transnational call2008. (contract no. 3211-09-000029)

Razvoj spektralno selektivnih premazov spodjetjem COLOR je bilo uspe{no nadgrajenos sodelovanjem z norve{kim podjetjemAVENTA (izdelovalec polimernih son~nihzbiralnikov), kar je imelo za rezultat medna-rodni projekt MULTIFUNCOAT v okviruMATERA ERA-NET. Raziskovalno delo se jeuspe{no za~elo v letu 2009 v koordinaciji B.ORLA. Izdelani so bili prvi premazi naAVENTINIH materialih; o izsledkih smoporo~ali na »IEA Task 39« sestankih.

- »Inovativne preklopne zatemnjevalne napravetemelje~e na nanomaterialih in hibridnihelektrokromnih sklopih« INNOSHADE

Raziskovalno delo v okviru projekta INNO-SHADE smo nadaljevali pod vodstvom B.ORLA, vodje slovenskega dela projekta. V tem~asu je KI gostil tudi sestanek delovne skupine

Polyurethane based thickness insensitivespectrally selective (TISS) paint coatings de-posited on copper substrates were investi-gated to obtain information about their serv-ice lifetime. The activation energy for thedegradation process was derived from vibra-tional band changes recorded in the infraredhemispherical reflectance spectra of TISSpaint coatings exposed to different thermalloads. An accelerated test procedure con-firmed that TISS coatings could be safely usedin solar collectors for at least 45 years.

- BITENC, Marko, PODBR[ÊK, Peter, CRNJAKOREL, Zorica, CLEVELAND, Michael A.,PARAMO, Jorge Antonio, PETERS, Raul M.,STRZHEMECHNY, Yuri M. Correlation be-tween morphology and defect luminescencein precipitated ZnO nanorod powders. Cryst.growth des., 2009, vol. 9, no. 2, str. 997-1001.

- ZnO 1D nanostructures were prepared atmodest temperature by homogeneous pre-cipitation from zinc nitrate and urea in awater/ethylene glycol mixture. We establishedgood control of the particles size by growthtime and solvent composition, which in turnaffects the defect properties of the material.Smaller crystallites with rougher surfaces,exhibited intense deep-defect luminescenceand enhanced emission related to the near-surface excitonic recombination. Longergrowth times lead to the formation of well-defined nanorods with hexagonal symmetryexhibiting reduced defect emission.

- »Multifunctional paint coatings for »all-poly-meric« solar thermal collectors« -MULTI-FUNCOAT, Matera Era-Net Transnational call2008. (contract no. 3211-09-000029)

The work on development of spectrally se-lective paints with company COLOR was suc-cessfully upgraded with the cooperation witha Norway firm AVENTA (producer of poly-meric solar thermal collectors) which resultedin international project MULTIFUNCOAT in theframe of MATERA ERA-NET. Research work

50


was started at the beginning of 2009 underthe coordination of Boris OREL. First coat-ings on AVENTA’s materials were succesfullyapplied; reports were given at »IEA Task 39«meetings.

- »Innovative Switchable Shading Appliancesbased on Nanomaterials and Hybrid Electro-chromic Device Configurations« - INNO-SHADE

A four-year Large Integrating Project Fundedby the European Commission Under the Sev-enth Framework Programme Contract No.200431

Research work in the frame of INNOSHADEproject was continued under the leadershipof Boris OREL, head of slovenian part ofproject. One working group meeting washosted by National Institute of Chemistry injanuary 2009. Group was very active in re-search on new materials for new types ofelectrochromic devices with a special note onsol-gel elelctrolytes and counter electrodes.In frame of this project several bilateralcooperations started and will result in appli-cations for new projects.

- AN@LOVAR A., CRNJAK OREL Z., @IGON M.Nanoparticles and nanowires of ZnO withorganophilic surfaces and their nano-composites with poly(methyl methacrylate) :international publication number WO 2009/064260 A2, ( 22 May 2009): published alsoas WO2009064260 (A3), SI22669 (A), 2009.16 str.

Patent application describes the syntheticprocedure of organophillic zinc oxide – ZnOnanoparticles and nanowires in various diolsand the preparation procedure of theirnanocomposites with poly(methyl methacr-ylate) - PMMA with the polymerization ofMMA in bulk. ZnO nanofillers are applicable:as semiconductive additive to PMMA for vari-ous electronic applications; as visible and UVlight converters in PMMA nanocompositesfor solar technique; as UV absorbers and vis-ible light stabilizers of transparent and

(januar 2009). Veliko raziskav je biloopravljenih v iskanju novih materialov za novetipe elektrokromnih sklopov, {e posebej zasol-gel elektrolite in protielektrode. V okvirutega projekta smo za~eli tudi bilateralnasodelovanja, kar bo nadgrajeno s prijavaminovih projektov.

- AN@LOVAR A., CRNJAK OREL Z., @IGON M.Nanoparticles and nanowires of ZnO withorganophilic surfaces and their nano-composites with poly(methyl methacrylate) :international publication number WO 2009/064260 A2, ( 22 May 2009): published alsoas WO2009064260 (A3), SI22669 (A), 2009.16 str.

Patentna prijava opisuje postopek sintezeorganofilnih nanodelcev in nanoì~k cinko-vega oksida - ZnO v razli~nih diolih inpostopek priprave njihovih nanokompozitovs polimetil metakrilatom (PMMA) s polimeri-zacijo MMA v masi. ZnO nanopolnila souporabna kot polprevodna polnila v PMMAza razli~ne elektronske aplikacije; kot svetlobniin UV pretvorniki v nanokompozitih s PMMAmatrico za solarno tehniko; kot UV absorberjiin svetlobni stabilizatorji v prozornih inneprozornih nanokompozitih s PMMA zazunanjo uporabo in v premazih na osnoviPMMA.

- HAUPTMAN N., @VEGLI^ M., MAÊK M.,KLANJ[EK GUNDE M. Carbon based conduc-tive photoresist. J. Mater. Sci., 2009, vol. 44,no. 1/2, str. 4625-4632.

Pripravili smo prevodni kompozit z epoksifotoresistom in prevodnimi sinteti~nimisajami (carbon black). Perkolacijski prag je bildoseèn pri 0,6 vol.%. Specifi~na upornostkompozita je mo~no odvisna od stopnjepremreènosti polimerne matrike. Popol-noma premreèn polimer omogo~a preprosteperkolacijske mehanizme prevajanja nabojatudi v pogojih, kjer je razdalja med sosednjimifunkcionalnimi delci prevelika, da bi bilmogo~ prenos naboja preko prevodnih potiv neposrednem kontaktu med sosednjimi

51


delci ali pa s tuneliranjem. To je prvi opis takihmehanizmov v prevodnih kompozitih.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Color d.d., Medvode; razvoj premazov za

son~ne zbiralnike in fasade (sodelovanje vokviru mednarodnega projekta MULTI-FUNCOAT v okviru MATERA ERA-NET; mladiraziskovalec iz gospodarstva Miha Stein-bücher).

- Univerza v Ljubljani, Naravoslovnotehni{kafakulteta in Tekstina, tekstilna industrijaAjdov{~ina, d.d.; razvoj ve~funkcionalneza{~itne tekstilije za voja{ke uniforme(sodelovanje v okviru CRP projekta MORS).

- Zavod za gradbeni{tvo; razvoj antikorozijskihprevlek z in brez inhibitorjev (sodelovanje vokviru CRP projekta MORS).

- Univerza v Ljubljani, Naravoslovnotehni{kafakulteta, Katedra za informacijsko in grafi~notehnologijo ter univerza v Ljubljani, Fakultetaza elektrotehniko, Katedra za mikroelek-tronske tehnologije; skupen razvoj osnovnegaznanja na podro~ju tiskane elektronike.

- Cinkarna d.d., Celje. Sodelovanje v okviruCentra odli~nosti Nizkooglji~ne tehnologije(CO – NOT).

- Kungliga Tekniska Högskolan AB, Stockholm,Sweeden in Kolpa d.d., Proizvodnja inpredelava plasti~nih mas, Metlika.

MEDNARODNO SODELOVANJE- M1-0238 Priprava in Karakterizacija hibridnih,

nanostrukturiranih premazov za korozijskoza{~ito kovinskih povr{in (CRP projekt Znanostza varnost in mir), (Kemijski in{titut, Ljubljana)1.8.2007 - 31.12.2009.

- Raziskava EKO postopkov povr{inske za{~itekovinskih delov, {t. pogodbe EKOMEH/1005/04/09 (271/09-L02) v okviru projektaEKOMEH - Razvoj in industrializacija ekolo{koinovativnih izdelokov {iroke potro{nje izbranza sofinanciranje na javnem razpisu »Ne-

nontransparent PMMA nanocomposites andin coating applications based on PMMA.

- HAUPTMAN N., @VEGLI^ M., MAÊK M.,KLANJ[EK GUNDE M. Carbon based conduc-tive photoresist. J. Mater. Sci., 2009, vol. 44,no. 1/2, str. 4625-4632.

Epoxy-based photoresist and conductive car-bon black particles were used to prepare aconductive photoresist. Percolation thresholdwas achieved at 0,6 vol %. A large depend-ence of resistivity on the degree of cross-linking of polymer matrix was shown. Com-pletely crosslinked polymer enables simplepercolation conductive mechanisms also incircumstances where the distances betweenadjacent functional particles are too large forthe conductive paths and nearest-neighbourtunnelling to be feasible. This is the first de-scription of such effects in conductive com-posites.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- Color d.d., Medvode, Slovenia; development

of paint coatings for solar collectors andfaçades (cooperation in the frame of inter-national project MULTIFUNCOAT, MATERAERA-NET; young researcher Miha Stein-bücher).

- University of Ljubljana, Slovenia, Faculty ofNatural Sciences and Engineering andTekstina, textile industry Ajdov{~ina, d.d.,Slovenia; development of multifunctionalprotective coatings for textile for militaryuniforms (cooperation in the frame of CRPMORS project).

- Slovenian national building and civil engineer-ing institute; development of anticorrosioncoatings with and without inhibitors (coop-eration in the frame of CRP project MORS).

- University of Ljubljana, Slovenia, Faculty ofNatural Sciences and Engineering, Instituteof textile and graphic technology and designand University of Ljubljana, Slovenia, Facultyof Electrical Engineering, Department of mi-

52


posredne spodbude za skupne razvojno-investicijske projekte – Projekti 2008«, NIKOd.d., 2007-2013.

- »Hibridni nanokompozitni aditivi za funkci-onalne, multifunkcionalne in inteligentnebarve in smole«, TIA projekt, nosilec projektaColor, d.d., pogodba {t. 2227/09-L02, 2009-2010.

- Polimerni materiali za solarne toplotneaplikacije, IEA project, Activity: Solar Heat-ing and Cooling (SHC) Programme (sprejetov decembru 2005 – sodelujemo, ~epravpristojbina za Slovenijo {e ni odobrena inpla~ana s strani Ministrstva za okolje inprostor).

- INNOSHADE – Innovative switchable shad-ing appliances based on nanomaterials andhybrid electrochromic device configurations,EU projekt (1.9.2008-31.8.2012), Grantagreement no. 200431, nosilec: dr. B. Orel.

- »Multifunctional paint coatings for »all-poly-meric« solar thermal collectors«, MULTI-FUNCOAT, MATERA ERA-NET TransnationalCall 2008 (1.1.2009-31.12.2011).

- AVENTA AS, Fjellhamar, Norway (pripravamednarodnega projekta MULTIFUNCOAT vokviru MATERA ERA-NET).

- Polymer Electrolytes and Non Noble MetalElectrocatalysts for High Temperature FuelCells (APOLLON-B), STREP EU projekt, 1. 10.2006 – 30. 9. 2009 (vodja na KI: dr. S.Ho~evar).

- Sinteze me{anih sistemov na osnovi titano-vega oksida: strukturne, elektrokemijske inpovr{inske lastnosti, Bilateralno sodelovanjeSlovenija-Italija, 1. 3. 2006 – 31. 2. 2009,University of Trento, Trento (dr. Angela [urcaVuk).

- CIE, Division 1 (dr. M. Klanj{ek Gunde, uradna~lanica – predstavnica Slovenije).

- CIE, Division 2, TC2-53, Multi-geometry colormeasurements of effect materials (dr. M.Klanj{ek Gunde, ~lanica).

croelectronic technology; development ofknowledge on the field of print electronics.

- Cinkarna d.d., Celje, Slovenia. Collaborationin the framework of Network of ExcellenceLow-carbon technologies (CO – NOT).

- Kungliga Tekniska Högskolan AB, Stockholm,Sweeden, together with Kolpa d.d., Metlika,Slovenia: Production and processing of plas-tics.

INTERNATIONAL COLLABORATION- M1-0238 Preparation and characterisation of

hybrid, nanostructure coatings for corrosionprotection of metal surfaces (CRP projectZnanost za varnost in mir), (National Insti-tute of Chemistry, Ljubljana) 1.8.2007 -31.12.2009.

- Research of EKO procedures of surface pro-tection of metal parts, contract No. EKOMEH/1005/04/09 (271/09-L02) in the frame ofproject EKOMEH – Development and indus-trialization of ecologic inovative products forconsumption, selected for funding at publicnotice »Neposredne spodbude za skupnerazvojno-investicijske projekte – Projekti2008«, NIKO d.d., 2007-2013.

- »Hybrid nano-composite additives forfunctionalized, multi-functionalised and in-telligent colours and binders«, TIA project,principal investigator Color, d.d., Medvode,Slovenia; agreement No. 2227/09-L02, 2009-2010.

- Polimeric materials for solar thermal applica-tion, IEA project, Activity: Solar Heating andCooling (SHC) Programme (accepted indecember 2005 – collaboration, although feefor Slovenia is not approved and paid fromMinistry of spatial planning).

- INNOSHADE – Innovative switchable shad-ing appliances based on nanomaterials andhybrid electrochromic device configurations,EU projekt (1.9.2008-31.8.2012), Grantagreement no. 200431, PI: Dr. B. Orel.

- »Multifunctional paint coatings for »all-poly-

53


- CIE, Division 1, TC1-66, Indoor daylight illu-minant (dr. M. Klanj{ek-Gunde, ~lanica).

- Bilateralni projekt Slovenija - ̂ e{ka republika:Ve~funkcionalne tiskarske barve za za{~itopred ponarejanjem (BI-CZ/09-10-006) .

- Bilateralni projekt Slovenija – ZDA Nano dosubmikrometrski cinkov oksid kot UV ab-sorber za polimerne (nano)kompozite.

- Novel generation of polymethacrylate zinkoxide nanocomposites for advanced applica-tions (NOVAPOL), MNT ERA NET projekt, {t.Pogodbe 3211-09-000031 (1.2.2009 –31.1.2012).

POMEMBNI IN[TRUMENTI IN OPREMA- FT-IR spektrometer Bruker IFS 66/S

- FT-IR in FT-Raman spektrometer Perkin Elmer2000

- Spektrometer Lambda 950 UV/VIS/NIR

- Hewlett-Packard 8453 UV-VIS spektro-fotometer z diodnim nizom

- AUTOLAB PGSTAT30 in EG&G PAR 273potenciostat/galvanostat

- DISPERMAT CN10-F2, VMA-GETZMANNGMBH

- UV laboratory dryer AKTIPRINT L 10-1(laboratorijski UV su{ilnik)

- Potenciostat – galvanostat PG STAT 302N sFRA2 modulom, Metrohm Autolab B.V.

IZOBRA@EVANJE IN OBISKI / GOSTOVANJA- JERMAN, Ivan. Polifunkcionalizirani polied-

ri~ni silseskvioksani kot modifikatorji povr{inkovin, tekstila in polimernih veziv : doktorskadisertacija. Ljubljana: ¢I. Jerman¥ , 2009. V,131 f., ilustr.

- VIL^NIK, Alja`. Razvoj tehnologij za pripravoza{~itnih filmov po sol-gel postopkih :doktorska disertacija. Ljubljana: ¢A. Vil~nik¥ ,2009. 141 f., ilustr., tabele. ¢COBISS.SI-ID247505920¥ .

- FLA[KER, Ana. Mo`nosti tiska fotokatalitsko

meric« solar thermal collectors«, MULTI-FUNCOAT, MATERA ERA-NET TransnationalCall 2008 (1.1.2009-31.12.2011).

- AVENTA AS, Fjellhamar, Norway (preparationof the international project MULTIFUNCOAT,MATERA ERA-NET).

- Polymer Electrolytes and Non Noble MetalElectrocatalysts for High Temperature FuelCells (APOLLON-B), STREP EU project, 1. 10.2006 – 30. 9. 2009 (responsible on KI: Dr. S.Ho~evar).

- Synthesis of mixed systems on the basis oftitanium oxide: structural, electrochemicaland surface properties, Bilateral cooperationSlovenia-Italy, 1. 3. 2006 – 31. 2. 2009, Uni-versity of Trento, Trento, Italy (Dr. A. [urcaVuk).

- CIE, Division 1 (Dr. M. Klanj{ek Gunde, offi-cial member – representative of Slovenia).

- CIE, Division 2, TC2-53, Multi-geometry colormeasurements of effect materials (Dr. M.Klanj{ek Gunde, member).

- CIE, Division 1, TC1-66, Indoor daylight illu-minant (Dr. M. Klanj{ek-Gunde, member).

- Bilateral project Slovenia - Czech republic:Multifunctional printing paints for protectionfrom forgery (BI-CZ/09-10-006).

- Bilateral project Slovenija – ZDA: Nano to submicrometer zinc oxide as UV absorber forpolymer (nano)composites.

- Novel generation of polymethacrylate zinkoxide nanocomposites for advanced applica-tions (NOVAPOL), MNT ERA NET project,Agreement No. 3211-09-000031 (1.2.2009– 31.1.2012).

MAJOR EQUIPMENT- FT-IR spectrometer Bruker IFS 66/S

- FT-IR and FT-Raman spectrometer PerkinElmer 2000

- Spectrometer Lambda 950 UV/VIS/NIR

- Hewlett-Packard diode arrey 8453 UV-VISspectrophotometer

54


aktivnih snovi : diplomsko delo = Printingpossibilities of photocatalytically active ma-terials. Ljubljana: ¢A. Fla{ker¥ , 2009. XIV, 54f., ilustr.

- ROZMAN, Jana. Sitotisk tiskarskih barv, kivsebujejo luske : diplomsko delo = Screenprinting with printing inks, containing flakes.Ljubljana: ¢J. Rozman¥ , 2009. XV, 90 f., ilustr.

- TOM[I^, Brigita. Influence of finishing onbiodegradation of natural cellulose fibres :ph. d. thesis. Ljubljana: ¢B. Tom{i~¥ , 2009.XVIII, 234 f., ilustr.

DEM[AR, Valerija. Izdelava antene RFID vtehniki sitotiska : diplomsko delo = Makinga RFID antenna in technology of screen print-ing. Ljubljana: ¢V. Dem{ar¥ , 2009. XIII, 61 f.,ilustr.

- Rahela Kul~ar (Grafi~ki fakultet, Zagreb) 1.11.2009 do 31.1.2010 – obisk raziskovalca iztujine - eksperimentalni del doktorske teze.

- OREL Boris, izvolitev v naziv redni profesorUniverze v Ljubljani, (21.1.2009).

- AUTOLAB PGSTAT30 and EG&G PAR 273potentiostat/galvanostat

- DISPERMAT CN10-F2, VMA-GETZMANNGMBH

- UV laboratory dryer AKTIPRINT L 10-1

EDUCATION AND IMPORTANT VISITS- JERMAN, Ivan. Poli-functionalized polyedric

silsesquioxanes as surface modifiers for met-als, textile and polymeric binders: Ph.D. the-sis. Ljubljana: ¢I. Jerman¥, 2009. V, 131 f.,ilustr.

- VIL^NIK, Alja`. Development of technologiesfor preparation of protective films by sol-gelprocess : Ph.D. thesis. Ljubljana: ¢A. Vil~nik¥,2009. 141 f., ilustr., tabele. ¢COBISS.SI-ID247505920¥.

- FLA[KER, Ana. Possibility of printing ofphotocatalitic active substances: B.S thesis.Ljubljana: ¢A. Fla{ker¥, 2009. XIV, 54 f., ilustr.

- ROZMAN, Jana. Screen printing with print-ing inks, containing flakes: B.S thesis.Ljubljana: ¢J. Rozman¥, 2009. XV, 90 f., ilustr.

- TOM[I^, Brigita. Influence of finishing onbiodegradation of natural cellulose fibres :Ph. D. thesis. Ljubljana: ¢B. Tom{i~¥, 2009.XVIII, 234 f., ilustr.

- DEM[AR, Valerija. Making a RFID antenna intechnology of screen printing: B.S thesis.Ljubljana: ¢V. Dem{ar¥, 2009. XIII, 61 f., ilustr.

- Rahela Kul~ar (Grafi~ki fakultet, Zagreb) 1.11.2009 do 31.1.2010 – research visit - experi-mental part of Ph. D. thesis.

- OREL Boris, election in title professor,Universitiy of Ljubljana, (21.1.2009).

55

Laboratorij za kemometrijoLaboratory of Chemometrics

L03Laboratorij za kemometrijo

Laboratory of Chemometrics

VODJA / HEADdr. Marjan Vra~ko Grobel{ek (od / from9.5.2009)

RAZISKOVALCI / RESEARCHERSdr. Marjana Novi~ (vodja do / head till 8.5.2009)dr. Jure Zupandr. Marjan Tu{ardr. Natalja Fjodorovadr. Milan Randi} (4 mesece / 4 months)

MLADI RAZISKOVALCI /YOUNG RESEARCHERSMag. [pela @uperlMag. Viktor DrganNikola MinovskiAmrita Roy Choudhury

56


PODRO^JA DEJAVNOSTI- Uvajanje kemometrije, to je uporabe {iroke

palete matemati~nih, statisti~nih in ra~u-nalni{kih metod za re{evanje kemijskihproblemov, v raziskovalno in razvojno prakso;

- modeliranje kemijskih lastnosti in procesovna podro~ju QSAR {tudij in iz podatkov, ki jihdobimo s sklopljenimi analiznimi tehnikami;

- uveljavljanje metod umetnih nevronskih mre`v kemiji; {tudij strategij u~enja nevronskihmre` in razvijanje ustreznih ra~unalni{kihprogramov;

- raziskave na podro~ju matemati~ne kemije:uporaba diskretne matematike v strukturnikemiji, v QSAR {tudijah, v proteomiki ingenomiki;

- {tudij algoritmov in razvoj programskihpaketov;

- uporaba kemometri~nih metod v analiznikemiji: zagotavljanje in kontrola kakovsti (QA/QC);

- raziskave 3D reprezentacij kemijske struktureza uporabo v QSAR;

- izobraèvanje na podro~ju kemometrije: vsodelovanju s Fakulteto za kemijo in kemijsko

RESEARCH ACTIVITIES- Introduction of chemometrics, i.e., math-

ematical, statistical and computational meth-ods for solving chemical problems, to theapplicative and research laboratories;

- modelling of chemical properties and proc-esses in QSAR studies and modelling of dataacquired from the hyphenated analyticaltechniques;

- application of artificial neural network meth-ods in chemistry, study of various ANN learn-ing techniques and development of corre-sponding computer software;

- research in the field of mathematical chem-istry: the application of discrete mathemat-ics in structural chemistry, in QSAR studies,in proteomics and genomics;

- study of various algorithms and the develop-ment of computer software;

- application of chemometrics methods in theanalytical chemistry for quality control andquality assurance;

- education of chemometrics in collaborationwith the University of Ljubljana and Univer-sity of Maribor on the pre- and post-gradu-ate level;

57


tehnologijo Univerze v Ljubljani na dodi-plomskem in podiplomskem nivoju;

- izobraèvanje na podro~ju metod umetneinteligence in kemometrije v sodelovanju sFakulteto za kmetijstvo Univerze v Mariboru;

- izobraèvanje v okviru posebnih te~ajev in {olv sodelovanju s Fakulteto za kemijo inkemijsko tehnologijo Univerze v Mariboru;

- izobraèvanje v okviru Fakultete za Gradbe-ni{tvo Univerze v Mariboru;

- izobraèvanje in prenos znanja med razisko-valnimi skupinami v raznih dràvah prekoevropskih projektov.

BIBLIOGRAFIJA14 izvirnih znanstvenih ~lankov1 strokovni ~lanek1 samostojni znanstveni sestavek ali

poglavje v monografski publikaciji1 znanstvena monografija4 objavljeni znanstveni prispevki na

konferencah1 objavljeni strokovni prispevek na

konferenci21 objavljenih povzetkov znanstvenih

prispevkov na konferencah2 objavljena povzetka strokovnih prispev-

kov na konferencah4 prispevki na konferencah brez natisa

GLAVNI DOSE@KI V LETU 2009- V letu 2009 smo sodelavci Laboratorija za

kemometrijo rezultate raziskav predstavili v14 izvirnih, v enem strokovnem ~lanku in venem poglavju v monografiji. V knjigi ‘En-docrine disruption modelling’, ki je iz{la prizalo`bi CRC Press smo objavili poglavje‘Kohonen and counterpropagation neuralnetworks employed for modelling endocrinedisruptors’. O svojem delu smo poro~ali v 26prispevkih na mednarodnih konferencah. Spodro~ja QSAR modeliranja smo poro~ali nakonferenci CMTPI Istambul 2009 (‘Compu-tational Methods in Toxicology and Pharma-cology integrating Internet Resources’), kjer

- education and knowledge transfer betweenresearch groups in several countries on thebasis of EU projects.

BIBLIOGRAPHY14 Original Scientific Articles1 Professional Article1 Independent Scientific Component Part

in a Monograph1 Scientific Monograph4 Published Scientific Conference Contribu-



tion Abstracts2 Published Professional Conference

Contribution Abstracts4 Unpublished Conference Contributions

IMPORTANT ACHIEVEMENTS IN 2009- In 2009 the researchers of Laboratory of

chemometrics published 14 original scien-tific papers, one technical paper and onechapter. The chapter entitled: ‘Kohonen andcounterpropagation neural networks em-ployed for modelling endocrine disruptors’appeared in the book ‘Endocrine disruptionmodelling’ published by CRC Press. 26 con-tributions were presented at internationalconferences. At CMTPI 2009 (‘ComputationalMethods in Toxicology and Pharmacologyintegrating Internet Resources’) in Istambul,Turkey. We presented seven contributions,among them was rewarded poster of ouryoung researcher. Two papers were publishedin the journal SAR&QSAR Environ. Res. Wesuccessfully compete for organization ofCMTPI, which will be held in Maribor in 2011.About QSAR modelling we also report atconferences ‘Methods and applications incomputational chemistry’ in Odessa, at ‘XVIRussian national congress Human and Drugs’in Moskow and at SCS (Slovenian ChemicalSociety meeting 2009). In the field of drugresearch we continue our work on fluoro-

58


smo predstavili sedem prispevkov, med njimije tudi nagrajeni poster mlade raziskovalke.Dva ~lanka sta bila objavljena v revijiSAQ&QSAR Environ. Res. Na konferenci smouspe{no kandidirali za organizacijo CMTPI,ki bo v Mariboru leta 2011. O QSARmodeliranju smo poro~ali tudi na konferenci‘Methods and applications in computationalchemistry’ v Odessi, na ‘XVI Russian nationalcongress Human and Drugs’ v Moskvi in naSKD (Slovenskih kemijskih dnevih 2009). Napodro~ju raziskav novih zdravilnih u~inkovinsmo nadaljevali s QSAR {tudijami niza floro-kinolonov kot potencijalnih protituber-

kinolones as potential anti-tuberculosis drugs.Work was presented in CMTPI and in SCS.At the CMTPI and at the ‘Conferenciachemometrica’ we presented our work aboutnumerical and graphical presentations of pro-teins (see section below). From the field mod-elling of chemical processes a young re-searcher reported at ’21st International ionchromatography syposium’ in Dublin, Irland.In the Journal of Chromatography we pub-lished a model for simulation of gradientseparation in ion-exchange chromatography.About our work on modelling of technologi-cal processes we reported at the conference

SLIKA 1:

Zaloìl Kemijski in{titut in In{titut Nove RevijeFIGURE 1:

Publishers: National Institute of Chemistry and

In{titut Nove Revije

59


kuloznih u~inkovin. Delo smo predstavili naCMTPI 2009 in na SKD Na konferencah CMTPIin ‘Conferencia chemometrica’ smo predsta-vili na{e delo na podro~ju numeri~nih ingrafi~nih reprezentacij proteinov. (Glej sekcijoKratek opis dela in rezultatov). S podro~jamodeliranja kemijskih procesov je mladiraziskovalec poro~al na ’21st International ionchromatography symposium’ v Dublinu,Irska. V reviji Journal of Chromatography A,smo objavili model za simulacijo gradientnelo~be v ionsko izmenjalni kromatografiji (glejpoglavje Kratek opis dela in rezultatov). Odelu na podro~ju kemometrijske analizetehnolo{kih procesov smo poro~ali nakonferenci ‘Achievments in chemical technol-ogy and design of textiles, synthesis and ap-plication of dyestaffs’, ki je bila v St-Petersburgu (nagrada za najbolj{i poster). Ookoljskem projektu, ki se izvaja na rekiReconquista (Argentina), smo poro~ali naSKD. Prispevek je nastal v okviru slovensko-argentinskega bilateralnega projekta. Na SKDsmo poro~ali tudi o na{ih dose`kih napodro~ju prenosa molekul preko celi~nemembrane (glej poglavje Kratek opis dela inrezultatov). Na podro~ju razvoja algoritmovsmo predstavili aplikacijo kemometrijskihmetod grupiranja velikega {tevila podatkov vlingvistiki s pomo~jo usmerjenega grafa(objavljeno v reviji Jezik in slovstvo). V revijiAnalytica Chimica Acta smo objavili rezultaterazvoja metode za namen specifikacije hrane,kar bi omogo~alo bolj{o sledljivost inugotavljanje geografskega izvora ìvil. Deloje bilo opravljeno v okviru EU projekta TRACE.V tej reviji smo objavili tudi uporabo novegaalgoritma - avtomati~no prilagajanje relativnepomembnosti vhodnih spremenljivk zaoptimizacijo protito~ne nevronske mreè primodeliranju inhibitorjev HIV-1 proteaze.

- V letu 2009 se je zaklju~il projekt 6. okvirnegaprojekta EU CAESAR (Computer-AssistedEvaluation of industrial chemical SubstancesAccording to Regulations). Projekt se jezaklju~il z delavnico o modelih, ki je bila

‘Achievements in chemical technology anddesign of textiles, synthesis and applicationof dyestaffs’ held in St-Petersburg (awardedposter). About environmental project, whichis ongoing on the river Reconquista (Argen-tina) we reported at SCS. The contributionwas prepared in the framework of Slovenian-Argentinean bilateral project. At the sameconference we reported about achievementsin research of transport of molecules throughcell membranes (see the next section). Indeveloping of new algorithms we presenteda method for grouping of a large number oflinguistic data using the directed graphs (pub-lished in ‘Jezik in slovstvo’). In the JournalAnalytica Chimica Acta we published meth-ods developed for specification of food,which enables traceability and detection offood origin. Work was done in the frame-work of EU funded project TRACE. In thesame journal we published new algorithm –automatic adjustment of the relative impor-tance of different input variables for optimi-zation of counterpropagation neural net-works, which was applied in modelling ofHIV-1 proteaze inhibitors.

- The EU funded project EU CAESAR (Compu-ter-Assisted Evaluation of industrial chemi-cal Substances According to Regulations) fin-ished in 2009. The coordinator organizedworkshop for end users (see next section).

- In 2009 we successfully competed for 7th

framework project of EU. The projectBioChemLig was approved for financing withthe first year 2010. The consortium consistsof eight partners, coordinator is from Uni-versity of Strasburg. Our task is chemo-metrical analysis of data obtained by part-ners in research of ligand reactions in bio-logical systems (binding of small moleculeson proteins).

- National Institute of Chemistry, Slovenia andIn{titut Nove Revije published a book‘Kemometrija in obdelava eksperimentalnihpodatkov’ (author Prof. Dr. Jure Zupan). It is

60


namenjena kon~nim uporabnikom (glejpoglavje Kratek opis dela in rezultatov).

- V letu 2009 smo uspe{no zaklju~ili prijavoraziskovalnega projekta v okviru EU - 7.okvirni program. Projekt z naslovom BioChe-mLig je bil odli~no ocenjen in odobren zafinanciranje z za~etkom v letu 2010. Naprojektu sodeluje 8 partnerjev, koordinatorje z Univerze v Strasbourgu, Francija. Na{edelo bo predstavljalo bio-kemometrijskoanalizo podatkov, ki jih bodo pridobilipartnerji v raziskavah ligacijskih reakcij vbiolo{kih sistemih (vezava manj{ih molekulna proteine z namenom markiranja).

- Kemijski in{titut in In{titut Nove revije sta

a comprehensive overview over chemometricsand the first book of this kind in Slovenianlanguage.

- The collaboration with IMS-ADITOIL d.o.o.,Trzin, Slovenia is continuing according to thelong-term contract (contract No. 120/06-L03). The results of the properties of low tem-perature bitumen in asphalt mixtures werereported at RILEM conference and publishedin J. Chemom. We also proposed the usingof PMMA/ATH dust, which is a waste in pro-duction of PMMA/ATH products, as addi-tional material in production of asphalts.About preliminary results we reported at con-ferences ENVIROAD and CERTAIN.

SLIKA 2:

Uporaba nevronske mreè z vzvratnim {irjenjem

napake (levo zgoraj) za mapiranje v primeru dolo~anja

optimalnih parametrov barvanja s pigmenti. CVM

vlakna so obdelana v 32 poskusih pod pogoji,

dolo~enimi po eksperimentalnem na~rtu s petimi

faktorji vpliva. Zgoraj desno je prikazana porazdelitev

32 eksperimentov, predstavljenih s petimi faktorji,

projiciranimi v dve dimenziji. Spodaj je prikazana

ravnina odgovorov - optimirane lastnosti; vpliv

posameznih faktorjev (X1-X5) na optimirano lastnost

je ponazorjen na sliki spodaj na sredini.

FIGURE 2:

Application of bottleneck feed-forward neural net-

work (upper left plot) as a mapping technique for

the determination of optimal parameters of pigment

dyeing. The CVM fibers are treated in 32 experiments

under the conditions as proposed by the Design of

Experiment, varying five influencing factors. The up-

per right plot shows the resulting map, 32 experi-

ments of five different variables projected into two

dimensions. Below the response surface is superim-

posed and the influence of individual factors (X1-X5)

on the response is visualized (middle lower plot).

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skupaj izdala monografijo Kemometrija inobdelava eksperimentalnih podatkov, avtorkatere je prof. dr. Jure Zupan. Gre za ob{irno,365 strani obsegajo~o predstavitev glavnihsmeri s podro~ja kemometrije. Delo je prvatovrstna monografija v slovenskem jeziku.

- Delo na industrijskem projektu s podjetjemIMS-ADITOIL d.o.o., Trzin; je potekalo v skladus pogodbo {t. 120/06-L03 o dolgoro~nemsodelovanju na podro~ju raziskav in razvojanizko temperaturnih bitumnov in asfaltnihzmesi. V letu 2009 smo o delu poro~ali namednarodni konferenci (RILEM) in v ~lanku,objavljenem v J. Chemom. Predlagali smouporabo PMMA/ATH prahu, ki je odpadniprodukt pri proizvodnji izdelkov iz PMMA/ATH kompozitnega materiala (Kerrockplo{~e), kot dodatek k polnilu v asfaltnihzmeseh. O prvih rezultatih smo poro~ali nakonferencah ENVIROAD in CERTAIN.

SODELOVANJE Z INDUSTRIJO- IMS-ADITOIL d.o.o., Trzin

MEDNARODNO SODELOVANJE- Projekt CAESAR (Computer-Assisted Evalua-

tion of industrial chemical Substances Accord-

ing to Regulations) (SSPI-022674);

- z Univerzo v Trstu, Italija, imamo sklenjensporazum o dolgoro~nem sodelovanju. Kotpartnerja sodelujeta Oddelek za biokemijo,biofiziko in makromolekularno kemijoUniverze v Trstu (prof. dr. Sabina Passamonti)in Laboratorij za kemometrijo Kemijskegain{tituta (dr. Marjana Novi~);

- bilateralni projekt v okviru znanstveno-raziskovalnega sodelovanja med RepublikoSlovenijo in Zdruènimi dràvami Amerike vletih 2008 – 2010 z naslovom Ocena QSARmodelov za poliaromatske ogljikovodike(PAH) v lu~i OECD principov za validacijoQSAR modelov in v lu~i nove evropskezakonodaje REACH; nosilca: dr. MarjanVra~ko in dr. Sol Bobst;

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- IMS-ADITOIL d.o.o., Trzin, Slovenia

INTERNATIONAL COLLABORATION- Project CAESAR (Computer-Assisted Evalua-

tion of industrial chemical Substances Accord-

ing to Regulations) (SSPI-022674);

- with the University of Trieste, Italy, we havean agreement about long-term cooperation.Partners are Department of biochemistry, bio-physics and macromolecules from Universityof Trieste (Prof. Dr. Sabina Passamonti) andLaboratory of chemometrics from NationalInstitute of Chemistry, Slovenia (Dr. MarjanaNovi~);

- bilateral project with USA in years 2008 –2010 entitled: Evaluation of QSAR modelsfor PAH compounds in terms of OECD Princi-ples for validation of QSAR models and interms of new European chemical legislationREACH. The principal investigators are Dr. SolBobst and Dr. Marjan Vra~ko;

- bilateral project with Turkey from 2009 –2011 entitled: QSAR modeling of toxicitybased on measured aquatic toxicity formicroalgae Dunaliella tertiolecta. The prin-cipal investigators are Prof. Dr. Melek SakamTurku and Dr. Marjan Vra~ko;

- bilateral project with Russia from 2008 –2009 entitled: QSAR modeling of carcino-genicity potency for regulatory use. The prin-cipal investigators are Dr. Pavel D’jachkov andDr. Marjan Vra~ko;

- bilateral project with Argentina from 2009 -2011 entitled: Chemometrics calculationsapplied to environmental problems. Case ofstudy: management of quality of surfacewater bodies. The principal investigators areDr. Jorge Magallanes and Dr. Marjana Novi~.

MAJOR EQUIPMENT- In 2009 we renewed the computer infrastruc-

ture, acquiring 16 PCs for A`man’s class-

62


- bilateralni projekt v okviru znanstveno-raziskovalnega sodelovanja med RepublikoSlovenijo in Tur~ijo v letih 2009 - 2011 znaslovom QSAR modeliranje toksi~nosti naosnovi izmerjene vodne toksi~nosti zamikroalge Dunaliella tertiolecta. Nosilca stadr. Marjan Vra~ko in prof. dr. Melek SacanTurku;

- bilateralni projekt v okviru znanstveno-raziskovalnega sodelovanja med RepublikoSlovenijo in Rusijo v letih 2008 – 2009 z

room, 6 new PCs and one laptop forcoworkers of L03;

- DIONEX-DX500 ion chromatograph withauto sampler.

EDUCATION AND IMPORTANT VISITSThe researchers of L03 are involved in teachingactivities on pre- and post- graduate level atthe University of Ljubljana (UL) and the Univer-sity of Maribor (UM). The subject Chemometrics

SLIKA 3:

Napoved transmembranskih in netransmembranskih

segmentov (v zeleni oziroma rde~i barvi), dolo~enih

iz proteinske sekvence s pomo~jo premikanja 20

aminokislin {irokega okna vzdol` proteina. (a) Za~etni

aminokislinski ostanki segmentov ‘NAK’ kanalskega

proteinaso ozna~eni s to~kami. Dva velika segmenta

sta napovedana kot transmembranska (ve~ji niz

zaporednih zelenih to~k), nekaj manj{ih segmentov

je napa~no napovedanih kot transmembranski

(posami~ne zelene to~ke na obmo~ju rde~ih). (b)

Nekaj prekrivajo~ih se segmentov NAK proteina. Dve

transmembranski regiji TM1 in TM2 sta ograjeni z

navpi~nimi ~rtami. (c) prekrivajo~i segmenti

bilitranslokaze kaèjo {tiri transmembranske regije

TM1 do TM4, ozna~ene z navpi~nimi ~rtami.

FIGURE 3:

Prediction of the overlapping protein segments of

20 amino acids as transmembrane or non-transmem-

brane. (a) The starting residues of the NAK channel

protein segments (each 20 residues long) are repre-

sented by points. Two long stretches of overlapping

segments are predicted as transmembrane, whereas

the few isolated segments predicted as transmem-

brane are the result of prediction error. (b) A few of

the overlapping segments of NAK channel protein.

The two transmembrane regions TM1 and TM2 are

shown bounded by solid lines. (c) Overlapping seg-

ments of bilitranslocase showing the four transmem-

brane regions TM1 to TM4, marked by solid lines.

63


naslovom QSAR modeliranje karcinogenostikemijskih spojin z vidika varstva okolja invarovanja zdravja ljudi. Nosilca sta dr. MarjanVra~ko in prof. dr. Pavel D’yachkov, klju~nasodelavka v okviru L03 je dr. Natalja Fjodo-rova;

- bilateralni projekt v okviru znanstveno-raziskovalnega sodelovanja med RepublikoSlovenijo in Argentino v letih 2009 - 2011 znaslovom Kemometrijski izra~uni okoljskihproblemov Aplikacija kemometrijskih metodv okoljsko problematiko. Primer {tudijekontrole kakovosti organizmov v povr{inskihvodah. Nosilca sta dr. Marjana Novi~ in dr.Jorge Magallanes.

POMEMBNI IN[TRUMENTI IN OPREMA- V letu 2009 smo obnovili ra~unalni{ko

infrastrukturo. Za A`manovo predavalnicosmo nabavili {estnajst novih ra~unalnikov, zasodelavce {est novih osebnih ra~unalnikov inen prenosni ra~unalnik;

- DIONEX-DX500 ionski kromatograf z avto-matskim vzor~evalnikom.

IZOBRA@EVANJESodelujemo tudi v dodiplomskem in podi-plomskem {tudijskem programu kemometrije

in analytical chemistry is lectured at Faculty ofchemistry (UL) and Faculty of civil engineering(UL). The subject Modeling methods in agri-cultural management is lectured on Faculty ofagriculture (UM). Dr. Marjan Tu{ar was ap-pointed as assistant professor (docent) at Uni-versity of civil engineering (UM) for the subjectMaterials. Under our supervision four youngresearchers are involved in post-graduated studyat UL and International school of Jozef Stefan.

VISITS- In 2009 Prof. Milan Randi}, an outstanding

scientist in fiield of graph theory and itsappliaction in chemistry, visited our Lab forfour months. We are continuing our work infield of representation of protein structures,DNA sequences and proteomic maps withgraph teoretical methods.

- Prof. Dr. Melek Sakan Turku and Dr. ErturkMurat Doga visited our Lab for two weeks inthe framework of bilateral project with Tur-key. We developed a QSAR model for evalu-ation of toxicity toward algea Dunaliella

tertiolecta for a set of phenols.

- Young researcher Nikola Minovski visited‘Bogazici University, Istambul’, Turkey andcompleted a toxicity test toward algea

SLIKA 4:

Model simulacije lo~be v ionski kromatografiji:

shematski prikaz poteka izra~una ravnote`nih

koncentracij, ki mu sledi premik mobilne faze.

FIGURE 4:

Model of separation process in ion chromatography:

shematic representation of calculations of equilibrium

concentrations followed by the mobile phase move-

ment.

64


Dunaliella tertiolecta.

- Dr. Nina Kharcevnikova visited our Lab fortwo weeks in the framework of bilateralproject with Russia. We evaluated differentcomputational approaches of modelling ofcarcinogenicity.

- Dr. Jorge Magallanes visited our Lab for twoweeks in the framework of bilateral projectwith Argentina. He reported about the envi-ronmental project on river Reconquista.

- Within the same project Dr. Marjan Vra~kovisited ‘Centro Atómico Constituyentes(CAC), Comisión Nacional de EnergíaAtómica (CNEA)’, Buenos Aires, Argentina.We applied different chemometrical meth-ods for analyzing the environmental datafrom river Reconquista.

- In december we hosted Prof. Dr. LutgardeBuydens, who is head of the Analytical Labo-ratory at the Univerzi Radboud v Nijmegenu(the Netherlands) and editor of AnalyticaChimica Acta. In the framework of the regu-lar institute’s lectures she talked a lectureentitled Analysis of complex omics data withchemometric techniques.

SHORT DESCRIPTION OF THE WORK ANDRESULTSResearch in 2009 was in agreement with re-search programs P1-017, Modeling of relation-ship between structure and property (QSAR -QSPR), and research projects J1-2151 and J7-0382. In following we provide informationabout for areas of our research.The QSAR models are mostly applied in twoareas of research, modeling for regulatory pur-poses and in drug design. Under chemical regu-lation we understand the activities of nationalbureaus, which control the production andtrade with chemicals, and the European Agencyfor Chemicals, which works under REACH leg-islation (Registration, Evaluation, Authorisationof Chemicals). QSAR methods represent an al-ternative method to animal experiments andare widely use for risk assessment, labeling and

na Fakulteti za kemijo in kemijsko tehnologijo(FKKT) Univerze v Ljubljani: »Kemometrija vanalizni kemiji«; na podiplomskem {tudijuokoljske kemije na Fakulteti za gradbeni{tvoUniverze v Ljubljani in na diplomskem inpodiplomskem {tudiju na Fakulteti za kmetijstvoUniverze v Mariboru. Dr. Marjan Tu{ar je bil06.05.2009 izvoljen v naziv docent za pred-metno podro~je »Materiali in gradiva« naFakulteti za gradbeni{tvo (Univerza v Mariboru).Pod mentorstvom na{ih sodelavcev in vsodelovanju z Univerzo v Ljubljani in Medna-rodno podiplomsko {olo IJS {tirje mladiraziskovalci opravljajo {tudijske in raziskovalnenaloge po predvidenem na~rtu.

OBISKI / GOSTOVANJA- Kot vsako leto smo tudi letos povabili na

{tirimese~ni delovni obisk profesorja MilanaRandi}a, uveljavljenega raziskovalca napodro~ju teorije grafov, ki je è vrsto letzunanji sodelavec na{e skupine. V sode-lovanju s prof. Randi}em smo vklju~eni vnumeri~ne raziskave s podro~ja genomike inproteomike.

- Prof. dr. Melek Sakan Turku in dr. Erturk MuratDoga sta opravila dvotedenski obisk v okvirubilateralnega projekta s Tur~ijo. Skupaj smopostavili model za ocenitev vodne tosi~nostiproti algi Dunaliella tertiolecta za niz fenolov.

- Mladi raziskovalec Nikola Minovski je obiskal‘Bogazici University, Istambul’ v okvirubilateralnega projekta s Tur~ijo. Med dvote-denskim obiskom je opravil test vodnetoksi~nosti za algo Dunaliella tertiolecta.

- Dr. Nina Kharcevnikova je opravila dvote-denski obisk v okviru bilateralnega projekta zRusijo. Obravnavali smo razli~ne pristope kmodeliranju toksi~nosti (karcinogenosti)spojin.

- Dr. Jorge Magallanes je opravil dvotedenskiobisk v okviru bilateralnega projekta zArgenitino.

- V okviru istega projekta je dr. Marjan Vra~kodva tedna gostoval na ‘Centro Atómico

65


priority setting of chemicals. In year 2009ends the CAESAR project (Computer-AssistedEvaluation of industrial chemical SubstancesAccording to Regulations). The models forprediction of five endpoints (bio-accumula-tion factor, mutagenicity, carcinogenicity, skinsensitization, and developmental toxicity)were released for public via internet. Our taskwas concerned to carcinogenicity model. Weproposed a model for classification of chemi-cals into two classes (carcinogenic/non-car-cinogenic). As a final task the coordinatororganized a workshop for end-users wherewe participated with a lecture. In followingwe applied the CAESAR programs to evalu-ate the properties for a set of conazoles, i.e.,the compound used as phytopharmaceuticsand pharmaceutics. In addition, we analysedthe set with different chemometrical meth-ods to study the similarity relationshipsamong compounds. On the basis of similar-ity we proposed classification for one com-pound (published in SAR&QSAR Environ.Res.). In the field of drug research we havestudied a set of fluorokinolones as possibleanti-tuberculosis drugs. The project consistsof three main tasks. First, we construct a ro-bust QSAR model, second we construct a vir-tual data set of app. 10000 compounds andselect with our model some candidates, andthird, the candidates are optimized in envi-ronment of receptor. In 2009 we completedthe part one. The QSAR model was built withthe data obtained from NIAID-Division ofAIDS, HIV/OI/TB Therapeutics Database,descriptors were calculated with programsCODESSA and DRAGON, for modelling weapplied linear regression method and artifi-cial neural networks.In the framework of studies of 3D proteinstructures and mechanisms of cell membranetransport we analysed a set of membraneproteins. The data about sequences and trans-membrane regions were collected from PDB(Protein Data Bank). The entire studied setconsists of 5800 segments. Protein sequences

Constituyentes (CAC), Comisión Nacional deEnergía Atómica (CNEA)’, Buenos Aires, Ar-gentina. Z razli~nimi kemometrijskimimetodami smo obravnavali okoljske podatkereke Reconquista.

- V decembru smo povabili profesoricoLutgarde Buydens, da je v okviru mese~nihin{titutskih predavanj predstavila svojeraziskovalno delo v predavanju z naslovomAnaliza kompleksnih biolo{kih (-omic)podatkov s kemometrijskimi tehnikami(Analysis of complex omics data withchemometric techniques). ProfesoricaBuydensova je vodja analiznega laboratorijana Univerzi Radboud v Nijmegenu (Nizo-zemska); je tudi editorka revije AnalyticaChimica Acta.

KRATEK OPIS DEL IN REZULTATOVRaziskave v letu 2009 so bile usklajene zraziskovalnim programom P1-017 (Modeliranjerelacij med kemijsko strukturo in lastnostjo snovi- QSAR – QSPR) in s projektoma J1-215(Membranski proteini - od statisti~nih modelovdo strukture in mehanizma transporta) in J7-0382 (Linearno in ne-linearno modeliranjekompleksnih podatkov za dolo~anje konteksta).V prispevku podajamo opise izbranih {tirihtematik na{ega dela.- QSAR (‘Quantitative Structure - Activity Re-

lationship’) modeli opisujejo korelacijo medkemijsko strukturo in lastnostjo snovi. Najve~se uporabljajo na dveh podro~jih, prvo jekemijska regulativa, drugo pa razvoj novihzdravilnih u~inkovin. Pod kemijsko regulativorazumemo delovanje nacionalnih uradov zanadzor proizvodnje in distribucije kemikalijin tudi Evropsko agencijo za kemikalije, kideluje v smislu REACH zakonodaje (‘Regis-tration, Evaluation, Authorization of CHe-micals’). QSAR modele, ki predstavljajoalternativno metodo za ìvalske ekspe-rimente, uporabljamo za ocenitev okoljskihparametrov ali toksikolo{kih lastnosti, zakategorizacijo kemikalij in za postavljanje

66


were represented with 20x20 matrices, whereeach element indicates a pair of neighbouringamino-acids. Using the couterpropagation neu-ral network we construct the model which sepa-rates the transmembrane regions. The modelwas published in SAR&QSAR Environ. Res., theposter was awarded at the conference CMTPI2009.In the scope of the PhD thesis of a young re-searcher a new software called SSPICY for Simu-lation of Separation Processes in Ion-exchangeChromatographY has been developed. The pur-pose of this software is to calculate the distri-bution of ions in the mobile phase and in thestationary phase in the separation column. Theresulting chromatograms are not the only ben-efit of the calculations, because the softwareallows a user to monitor the on column distri-bution of ions during the simulation. Thegraphical user interface facilitates entering andmodifying input parameters, running calcula-tions and displaying the calculated chroma-tograms and on-column concentrations of se-lected sample ions. The core program for cal-culations of distribution of concentrations ofsample ions between the stationary and mo-bile phase of the chromatographic column hasbeen written in FORTRAN, while the graphicaluser interface has been written in C++ usingwxWidgets C++ library. Both programminglanguages offer the possibility to create pro-grams for different operating systems. We havewritten and tested the software on WindowsXP operating system. The resulting chroma-tograms and on-column concentrations aresaved into text files and can be viewed not onlywith this software, but also with other pro-grams, such as Origin® or Microsoft® OfficeExcel. SSPICY enables a user to investigate howdifferent parameters influence the separationprocess in isocratic and gradient separations.Due to demanding computation procedure, aversion of the computational program for par-allel computers has also been developed tomake computations faster, which requiresMPICH2 to be installed on the computers on

prioritet za testiranje. V letu 2009 smouspe{no zaklju~ili projekt CAESAR (Compu-ter-Assisted Evaluation of industrial chemi-cal Substances According to Regulations). Petmodelov za lastnosti, ki so zanimive zaregulatorje proizvodnje in trènja kemikalij,je javno dostopnih preko interneta. Telastnosti so: bio-akumulacijski factor,mutagenost, ko`na ob~utljivost (alergo-genost), karcinogenost in reprodukcijskatoksi~nost (teratogenost). Na{ del je bilpovezan z modeli karcinogenosti, kjer smorazvili model za klasifikacijo spojin v dvarazreda (karcinogen/nekarcinogen). Uporabilismo metodo protito~nih nevronskih mre`.Ob zaklju~ku projekta je koordinator projektaorganiziral delavnico o modelih, ki je bilanamenjena kon~nim uporabnikom – vsem,ki se ukvarjajo z registracijo kemikalij. S CAE-SAR programi smo obravnavali niz konazolov,to so spojine, ki se uporabljajo kot fito-farmacevrska in farmacevtska sredstva. Zrazli~nimi kemometrijskimi metodami smoobravnavali podobnost med njimi in napodlagi podobnosti struktur predlagalikategorizacijo ene spojine. Delo je biloobjavljeno v reviji SAR&QSAR Environ. Res.Na podro~ju raziskav novih zdravilnihu~inkovin {tudiramo florokinolone kotmo`ne protituberkulozne u~inkovine. Celotniprojekt obsega tri glavne delovne naloge. Vprvem delu postavimo robusten QSAR model,zgrajen na podlagi znanih podatkov (spojinin njihovih biolo{kih aktivnosti). V drugemdelu zgradimo virtualni niz, ki obsega okoli10000 spojin, med katerimi s QSAR modeliizberemo nekaj kandidatov. V tretjem deluizbrane kandidate optimiramo v okoljuznanega receptorja. V letu 2009 smo zaklju~iliprvi del, o modelih smo poro~ali na dvehkonferencah. Podatke o strukturah inaktivnosti kinolonov smo pridobili iz interneta(NIAID-Division of AIDS, HIV/OI/TB Therapeu-tics Database). Deskriptorje smo izra~unali sprogramom CODESSA in DRAGON, zamodeliranje smo uporabili linearno regresijoin metodo umetnih nevronskih mre`.

67


- V okviru {tudija 3D struktur proteinov inmehanizmov prehodov preko celi~ne mem-brane smo analizirali niz membranskihproteinov. Podatke o sekvencah in trans-membranskih segmentih smo zbrali izpodatkovne baze PDB. Celotni podatkovni nizobsega 5800 segmentov. Proteinske sekvencesmo upodobili s pomo~jo matrike dimenzije20x20, kjer vsak element ozna~uje amino-kislinski par v segmentu. Z metodo nevronskihmre` (‘Counterpropagation neural network’)smo postavili model, ki lo~i transmembranskesegmente od ostalih. Delo je objavljeno v revijiSAR&QSAR Environ. Res., poster je bilnagrajen na konferenci CPTMI 2009.

- V okviru raziskovalnega dela mladegaraziskovalca je bil razvit program SSPICY(Simulation of Separation Processes in Ion-exchange ChromatographY) za simulacijoseparacijskih procesov v ionsko-izmenjevalnikromatografiji. Namen programa je izra~unporazdelitve ionov med mobilno in staci-onarno fazo v separacijski koloni. Kroma-togrami, ki jih dobimo kot rezultat izra~unov,niso edini uporaben rezultat, ampak sam pro-gram omogo~a tudi vpogled v porazdelitevionov med samo lo~bo. Grafi~ni vmesnik jenamenjen vnosu in spremembi vhodnihparametrov, izvajanju izra~unov ter prikazukromatogramov in porazdelitve ionov, ki sobili izbrani za vzorec. Glavni del programa,kjer potekajo izra~uni porazdelitve ionov, jenapisan v programskem jeziku FORTRAN,medtem ko je grafi~ni vmesnik napisan vC++ z uporabo wxWidgets C++ knji`nice.Oba jezika omogo~ata razvoj programov narazli~nih operacijskih sistemih. Program, kismo ga napisali, je bil narejen in testiran zaWindows XP operacijski sistem. Izra~unanikromatogrami in porazdelitve ionov po koloniso shranjeni v tekstovne datoteke, tako dajih lahko pregledujemo tudi z drugimiprogrami, na primer Origin® ali Microsoft®Office Excel. S programom SSPICY lahkoprou~ujemo kako razli~ni parametri vplivajona lo~bene procese v izokratski in gradienti

the local network where the calculations shouldbe run.In the field of asphalt mixtures we propose theusing of PMMA/ATH dust as additive in asphaltmixtures. PMMA/ATH dust is a waste materialfrom production of composite PMMA/ATHproducts. Preliminary results show that suchadditive even improved the quality of final prod-uct. In the next we will optimize the ratio be-tween ingredients to achieve the optimal me-chanical properties. The work was done in co-operation with two industrial partners.

68


tehniki. Zaradi zahtevnih ra~unskih operacijje bila razvita tudi verzija programa zaparalelne ra~unalnike, tako da lahko izra~unipotekajo hitreje. Za to verzijo je potrebno nara~unalnikih, na katerih potekajo izra~uni,namestiti MPICH2 in jih povezati prekolokalne mreè.

- Kot nadaljevanje dela na podro~ju asfaltnihzmesi smo predlagali uporabo PMMA/ATHprahu, ki nastane kot odpadek pri proizvodnjiPMMA/ATH kompozitnih materialov (Kerrokplo{~), kot dodatek k polnilu v asfaltnihzmeseh. S predhodnimi preiskavami smougotovili, da dodatek tovrstnega prahu celoizbolj{a kakovost vgrajenih asfaltnih plasti.Nadaljanja raziskava bo obsegala optimizacijoproizvodnje asfaltov s PMMA/ATH prahom,kjer nameravamo dolo~iti optimalno razmerjemed polnilom in PMMA/ATH prahom, takoda bodo doseène dobre mehanske lastnostiasfaltnih plasti, ki ne bodo zahtevale ve~jihdodatnih vlaganj v fazi industrijske proiz-vodnje tovrstnih asfaltnih zmesi.

69

Laboratorij za analizno kemijoAnalytical Chemistry Laboratory

L04Laboratorij za analizno kemijo

Analytical Chemistry Laboratory

VODJA / HEADdr. Boìdar Ogorevc

RAZISKOVALCI / RESEARCHERSdr. Michael P. Beestondr. Bojan Budi~dr. Johannes T. van Elterendoc. dr. Irena Grgi}dr. Samo Ho~evardr. Vasko Jovanovskidr. Milko Novi~ (do julija / till July)dr. Vid S. [elih

MLADI RAZISKOVALCI /YOUNG RESEARCHERSMersida Janeva Azdejkovi}Darja Kotnik (do avgusta / till August)Hanna I. SophaBine [ebez (od oktobra / from October)Zoran Kitanovski (od oktobra / from October)Andrej Ovca (zaposlen na / employed at ZF-ULJ)

TEHNI^NO OSEBJE / TECHNICAL STAFFBreda NovakLidija @ivec (polovi~ni del. ~as / part time)Vesna Lenar~i~

[TUDENTI - PRAKTIKANTI / STUDENTPLACEMENTSElena ArsovaPetra Verbinc (do marca / till March)Jure Triglav

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PODRO^JA DEJAVNOSTIPodro~je raziskovalne dejavnosti Laboratorija zaanalizno kemijo je “analitika in kemijskakarakterizacija materialov in procesov” inobsega {tudij in razvoj sodobnih analiznihmetodologij in orodij za analitiko (sledov)elementov ter karakterizacijo kemijskih zvrstielementov in spojin pri re{evanju okoljskih,biomedicinskih, atmosferskih, industrijskih idr.problematik. Strokovna znanja in izku{nje~lanov Laboratorija za analizno kemijo so zelo{iroke in pokrivajo med drugim podro~ja kotso: analizna elektrokemija, mikro-elektrode in(bio)senzorji, sklopljene analizne tehnike (npr.teko~inska kromatografija in laserska ablacija vpovezavi z ICP-masno spektrometrijo), ionskakromatografija, kemijski procesi v atmosferskivodni fazi, vzor~evanje in karakterizacijaatmosferskih aerosolov (po velikostnih frak-cijah), ICP- masna in opti~na emisijska spektro-metrija, {tudij priprave vzorcev (npr. razklop vmikrovalovni pe~i in sekven~na/selektivnaekstrakcija), sinteza novih detekcijskih inseparacijskih materialov itd. V na{e raziskovalnodelo so vklju~eni tudi podiplomski {tudenti,podoktorski gostje in specializanti.

RESEARCH ACTIVITIESThe Analytical Chemistry Laboratory’s field ofresearch is analytics and chemical characteri-zation of materials and processes and encom-passes the study and development of modernanalytical methodologies and tools for (trace)analysis and chemical speciation of elementsand compounds to solve selected problems inenvironmental, biomedical, atmospheric, indus-trial, etc. and related topics. The analytical ex-pertise of the research team is very broad andcovers amongst others analytical electro-chemistry, micro-electrodes and (bio)sensors,hyphenated techniques (such as liquid chroma-tography and laser ablation interfaced with ICP-mass spectrometry), ion chromatography,chemical processes in atmospheric aqueousphase, sampling and characterization of size-segregated atmospheric aerosols, ICP- mass andoptical emission spectrometry, sample prepa-ration (e.g. MW-assisted digestion and sequen-tial/selective extraction), synthesis of novel de-tection and separation materials, etc. We alsoeducate and supervise post-graduate studentsand post-doctoral guest fellows.

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Dejavnost Laboratorija za analizno kemijozajema tudi pogodbeno delo in zahtevnej{estoritve za neposredne industrijske in drugepartnerje, kar vklju~uje razvoj in izbolj{avemetod ter analize vseh vrst vzorcev (okoljskih,industrijskih, biolo{kih, farmacevtskih idr.) indolo~evanje prakti~no vseh elementov period-nega sistema, kot tudi nekaterih anorganskihin organskih ionov.Ve~ informacij na na{i spletni strani: http://www.ki.si/index.php?id=184

BIBLIOGRAFIJA10 izvirnih znanstvenih ~lankov1 objavljeni znanstveni prispevek na


prispevkov na konferencah2 elaborata, pred{tudiji, {tudiji1 diploma4 uredni{tva revij

GLAVNI DOSE@KI V LETU 2009- Kvantitativna analiza arheolo{kih ali zgodo-

vinskih fragmentov stekla s tehniko laserskeablacije-ICP-MS je pogosto podvrènateàvam pri kalibraciji. Zaradi zelo raznovrstnesestave matrice je pri analizi arheolo{kih stekelpogosto potrebno z neko drugo tehnikodolo~iti vsaj en glavni element matrice, ki ganato uporabimo za interno standardizacijo.V na{i {tudiji smo prikazali, da v primeruuporabe matemati~nega principa kalibracijes “totalno normalizacijo” tak{na kom-plementarna analiza ni potrebna. S tempristopom smo v steklu so~asno dolo~ili 54elementov in jih glede na koncentracijenjihovih oksidov normalizirali na 100% ¢m/m¥ .

- Obi~ajni instrumenti za pulzno laserskodepozicijo (PLD) so ve~inoma “~rne {katle”,kjer na proces pulzne laserske depozicije inpomembne parametre najve~krat ne moremovplivati. V na{i preliminarni {tudiji smo kotprvi na svetu predstavili uporabo komer-cialnega mikroanaliznega 213 nm Nd-YAG

The activities of the Analytical Chemistry Labo-ratory also include contract work and specialanalytical services for industrial and other part-ners with an emphasis on the development andadaptation of methods and analysis of all kindof samples (e.g. environmental, industrial, bio-logical, pharmaceutical, etc.) and determina-tion of practically all elements of the periodictable as well as many inorganic and organicions.More information is available at: http://www.ki.si/index.php?id=184

BIBLIOGRAPHY10 Original Scientific Articles1 Published Scientific Conference Contribu-

tion13 Published Scientific Conference Contribu-

tion Abstracts2 Treatises, Preliminary Studies, Studies1 Undergraduate Thesis4 Journal Editorships

IMPORTANT ACHIEVEMENTS IN 2009- Laser ablation inductively coupled plasma

mass spectrometry for quantitative analysisof ancient/historic glasses is subject to cali-bration issues which have been addressed inour recent work. Since ancient/historic glasseshave widely ranging matrix compositions, acomplementary analysis by an alternativemethod is generally employed to determineat least one major element which can be usedas an internal standard. We demonstrate thatsuch a complementary analysis is unneces-sary using a so-called sum normalization cali-bration technique (mathematically formu-lated) by simultaneous measurement of 54elements and normalizing them to 100% ¢w/w¥ based on their corresponding oxide con-centrations.

- Conventional pulsed laser deposition (PLD)instruments are more or less black boxes inwhich PLD is performed virtually “blind”, i.e.without having great control on the impor-tant PLD parameters. In our preliminary study,

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sistema za lasersko ablacijo v povezavi z ICP-MS za pulzno lasersko depozicijo. LA-ICP-MSanalizni sistem smo tako so~asno uporabiliza PLD in-situ in ex-situ ICP-MS diagnostikonastajajo~ega tankega filma iz Sm

13.8Fe

82.2Ta

4.0

na silicijevem substratu, prevle~enim s Ta.

- Z uporabo LA-ICP-MS smo raziskovali vplivsoli (NaCl) na reproduktivni razvoj para-di`nikovih rastlin (Solanum lycopersicum).Analiza je pokazala akumulacijo natrija vènskih delih cvetov rastlin, ki so bileizpostavljene povi{ani vsebnosti soli v okolju,z nara{~ajo~o vsebnostjo natrija od baze docvetnih ovarijev in posledi~no neplodnostrastlin. Natrijeva toksi~nost najverjetnejevpliva na zmanj{anje nastajanja cvetnegaprahu in zmanj{uje kaljivost semen.

- Povr{insko oslikovanje z uporabo tehnikelaserske ablacije z masno spektrometrijo zionizacijo v induktivno sklopljeni plazmi (LA-ICP-MS) postaja vedno pomembnej{e orodjeza elementno vizualizacijo raznovrstnihmaterialov (tkiva, arheolo{ki fragmenti, novimateriali, idr.). Na kakovost elementne slikevplivajo dejavniki povezani z nastavitvijoinstrumenta (mo~ laserja, premer in hitrostpotovanja àrka, volumen ablacijske celice,nastavitve MS detektorja, itd.). Idealnenastavitve pred analizo najve~krat niso znanein je kvalitetna elementna slika ve~inomaposledica sre~e pri izbiri za~etnih nastavitev.V izogib ugibanja o najbolj{ih nastavitvahsmo razvili teoreti~en model in na njegoviosnovi ra~unalni{ki program za simulacijoelementnega oslikovanja z LA-ICP-MS, ki namomogo~a optimizacijo parametrov nastavitevè pred dejansko analizo na{ega vzorca. (Slika1)

- Na osnovni elektrodi iz ogljikove paste je bilapripravljena tankoslojna antimonska elektro-da (SbF-CPE) na in-situ na~in, kot “mercury-free” elektrokemijski sensor. Uporabnost SbF-CPE za merjenje izbranih te`kih kovin vsledovih je bila prikazana, v povezavi s square-wave anodno stripping voltametrijo, v

for the first time, a 213 nm Nd-YAG com-mercial laser ablation-inductively coupledplasma mass spectrometer intended formicroanalysis work was used for PLD underatmospheric pressure conditions and in-situas well as ex situ ICPMS analysis for diagnos-tics of the thin film fabrication ofSm

13.8Fe

82.2Ta

4.0 on a Ta-coated silicon wafer

substrate.

- Salt stress on vegetative and reproductivedevelopment was investigated in tomatoplants (Solanum lycopersicum). Laser abla-tion inductively coupled plasma massspectrometry microanalysis revealed that Naaccumulated in the female part of the flow-ers of the stressed plants, with a gradienttowards the base of the ovaries, and couldexplain the high abortion rate observed. Thetoxic ions may hamper germination of pol-len and its subsequent growth through thestyles.

- Surface mapping with LA-ICP-MS is becom-ing an important tool for elemental visuali-sation of various materials (e.g. tissues, ar-chaeological fragments, novel materials, etc.).The quality of elemental map is dependenton many variables, mainly associated withinstrumental settings, such as laser power,beam travel speed and diameter, volume ofablation cell, MS settings and many other.Ideal settings are usually unknown before theactual analysis is performed and are mainlyjust “guesstimates” or discovered only laterby trial and error. To avoid this, we devel-oped a theoretical model of surface mappingby LA-ICP-MS and implemented it in a virtualLA-ICP-MS simulation program. This way, wecan optimize the experimental parameterseven before the actual analysis is performed.(see Figure 1)

- The antimony film carbon paste electrode(SbF-CPE) was prepared in-situ on the car-bon paste substrate electrode as a “mercury-free” electrochemical sensor. Its aptitude formeasuring some selected trace heavy metals

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SLIKA 1:

(A) Model optimizacije kriti~nih parametrov (fluenca,

premer àrka, hitrost potovanja àrka, idr.) za

povr{insko oslikovanje s tehniko LA-ICP-MS. (B)

Validacija modela - primerjava rezultata modeliranega

postopka meritve in rezultat dejanske meritve èleza

z LA-ICP-MS. Vzorec je fragment srednjeve{kega

rokopisa, napisan z èlezo taninskim ~rnilom. (Ve~ v

dose`ku {t. 4)

FIGURE 1:

Figure 1: (A) Virtual LA-ICP-MS rastering model for

optimization of the critical rastering parameters (la-

ser fluence, laser beam diameter, scanning speed,

etc.). (B) Validation of the model comparison of the

modeled output with the measured iron signal upon

LA-ICP-MS mapping of a fragment of a medieval

manuscript written with iron gall ink. (More in

achievement No. 4)

modelnih razopinah 0.01 M HCl s pH 2, obprisotnosti raztopljenega kisika. V primerjavis sorodno bizmutovo in ìvosrebrovoelektrodo je SbF-CPE izkazovala bolj{eelektroanalizne karakteristike v bolj kislihmedijih (pH 2) z ugodno nizko stopnjorazvijanja vodika in z izbolj{anim odzivom zaCd(II). Prakti~na uporabnost SbF-CPE je bilaprikazana z merjenjem Cd(II) in Pb(II) vrealnem vzorcu vode.

- Tankoslojna antimonska elektroda (SbFE) jebila pripravljena ex-situ in uporabljena zaanodno in adsorpcijsko stripping volta-metri~no merjenje izbranih ionov te`kih

has been demonstrated in combination withsquare-wave anodic stripping voltammetry innon-deaerated model solutions of 0.01 Mhydrochloric acid with pH 2. In comparisonwith its bismuth and mercury counterparts,the SbF-CPE exhibited superior electro-analytical performance in more acidic me-dium (pH 2) associated with favorably lowhydrogen evolution and improved strippingresponse for Cd(II). Finally, the practical ap-plicability of SbF-CPE was demonstrated viameasuring Cd(II) and Pb(II) in a real watersample.

- The antimony film electrode (SbFE) was pre-

74


kovin. Elektroda je omogo~ala linearni odzivza Cd(II) in Pb(II) v neprepihani raztopini 0.01M HCl v preiskovanem koncentracijskemobmo~ju 25 do 80 µg L-1, z izra~unanimimejami zaznave 1.1µg L-1 za Cd(II) in 0.3 µgL-1 za Pb(II) skupaj z odli~no ponovljivostjo.SbFE je bila tudi preliminarno preizku{ena zamerjenje nizkih koncentracij Ni(II) z uporaboadsorpcijske stripping voltametrije in pri temizkazovala dobro linearnost in ob~utljivost vkombinaciji s samo 30 s predkoncentracijskimkorakom.

- V primerjalni {tudiji smo raziskovali odzivnezna~ilnosti amperometri~nih glukoznihbiosenzorjev, pripravljenih na osnovi oglji-kovih elektrod razli~nih velikosti in oblik.Ugotovili smo, da je odziv biosenzorjevkonvencionalne velikosti nelinearen, medtemko je odziv biosenzorja pripravljenega naosnovi mikroelektrode iz ogljikovega vlaknalinearen, vendar pa je njegova ob~utljivostrelativno manj{a, a kljub temu {e zadovoljiva.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJIV letu 2009 smo sodelovali z ve~ desetindustrijskimi in drugimi partnerji v okvirupogodb ali naro~il za razvoj novih ali adaptacijein optimizacije è znanih metod oz. izdelavekemijskih analiz razli~nih zahtevnej{ih vzorceviz proizvodnje, okolja ali raziskav, ki zahtevajoposebna znanja in izku{nje ter specialnoinstrumentacijo, kar vse nudimo v na{emlaboratoriju. Med najpomembnej{e industrijskepartnerje tovrstnega sodelovanja v letu 2009sodijo:- Salonit, Anhovo; Krka, Novo mesto; Lek,

Ljubljana; Zavod za zdravstveno varstvo,Maribor; Belinka Perkemija, Ljubljana; Pikas,Tolmin; Ecolab, Maribor; Inoks, êrnelovci;Regeneracija, Lesce; Donit, Medvode;Pivovarna Union, Ljubljana; Zlatarna Celje idr.

Sodelovanje z neindustrijskimi partnerji v letu2009 je zajemalo pogodbeno in drugorazvojno in raziskovalno delo z naslednjimineposrednimi partnerji:

pared ex-situ for anodic and adsorptive strip-ping voltammetric measurement of selectedheavy metal ions. The electrode exhibitedgood linearity for Cd(II) and Pb(II) in a non-deaerated solution of 0.01 M HCl in the ex-amined concentration range from 25 to 80µg L-1 with limits of detection of 1.1 µg L-1

for Cd(II) and 0.3 µg L-1 for Pb(II) and an ex-cellent reproducibility. The preplated SbFEwas also preliminary tested for measuring lowlevels of Ni(II) using adsorptive strippingvoltammetry revealing good linearity and sen-sitivity in combination with only a 30 s depo-sition step.

- In a compartive study, the response behaviorof amperometric glucose biosensors basedon carbon substrate transducers of differentsizes and shapes, coated with glucose oxi-dase entrapped in a polymer membrane, wasinvestigated. We found that conventional-sized biosensors gave a non-linear responsewhile carbon fiber microelectrode based bio-sensor showed a linear response to glucoseexhibiting lower but still satisfactory sensitiv-ity.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERSIn 2009 we collaborated with numerous indus-trial and non-industrial partners within theframework of contracts, and other types ofcooperation, for the development of new meth-ods and the adaptation or optimisation of al-ready established methods. The analyses of vari-ous samples from industrial processes, environ-mental monitoring and research, is also carriedout. They require the analytical expertise andspecial instrumentation that the AnalyticalChemistry Laboratory can provide.A selected list of the most important industrialpartners in 2009 comprises:- Salonit, Anhovo; Krka, Novo mesto; Lek,

Ljubljana; Zavod za zdravstveno varstvo,Maribor; Belinka Perkemija, Ljubljana; Pikas,Tolmin; Ecolab, Maribor; Inoks, êrnelovci;

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- Zavod za gradbeni{tvo Slovenije, Ljubljana;In{titut za hmeljarstvo in pivovarstvoSlovenije, @alec; In{titut Joèf Stefan,Ljubljana; Fakulteta za znanosti o okolju(Univerza v Novi Gorici); Fakulteta za kemijoin kemijsko tehnologijo, UL; Fakulteta zastrojni{tvo, UM, Maribor; Kmetijski in{titutSlovenije, Ljubljana; Laboratorij za raziskavomo`ganov (In{titut za patolo{ko fiziologijo,Medicinska fakulteta, UL; idr.

MEDNARODNO SODELOVANJEV letu 2009 so bili sodelavci Laboratorija zaanalizno kemijo vklju~eni v naslednje medna-rodne projekte:- Bilateralni projekt med RS in Dràvo Izrael {t.

1000-07-380012 z naslovom: “Priprava inuporaba nanokompozitnih sol-gel tankihfilmov”; trajanje: 2007-2009; partner prof.Daniel Mandler, The Hebrew University ofJerusalem. Nosilec: B. Ogorevc.

- Bilateralni projekt med RS in ̂ e{ko Republikoz naslovom “Razvoj in inovacije modernihdetekcijskih sistemov in materialov zaelektroanalizne meritve” (BI-CZ/09-10-004);partner: prof. dr. Ivan [vancara, Univerza vPardubicah, Pardubice, ê{ka. Nosilec: SamoHo~evar.

POMEMBNI IN[TRUMENTI IN OPREMAV letu 2009 je Laboratorij za analizno kemijonabavil elementni opti~ni emisijski spektrometerz vzbujanjem v induktivno sklopljeni plazmi (ICP-OES, inductively coupled plasma optical emis-sion spectrometer) firme Varian, model 715-ES.ICP-OES instrument sestavljajo tri glavnekomponente: (i) sistem za uvajanje vzorca vplazmo (razpr{ilna komora in razpr{ilnik), (ii)induktivno sklopljena plazma (kvar~na cevobdana z vodno hlajeno indukcijsko tuljavo, kije povezana z radiofrekven~nim generatorjem)in (iii) monokromator z detekcijskim sistemom(Echelle monokromator s CCD detektorjem).Spektrometer ima programsko opremo za

Regeneracija, Lesce; Donit, Medvode;Pivovarna Union, Ljubljana; Zlatarna Celje,etc.

Non-industrial partners for contract and re-search and development work in 2008 com-prises:

- Slovenian National Building and Civil Engi-neering Institute, Ljubljana; Slovenian Insti-tute of Hop Research and Brewing, Agro-chemistry Department, @alec; Faculty of CivilEngineering UM, Maribor; Jozef Stefan Insti-tute, Ljubljana; Faculty of Chemistry andChemical Technology, UL; Ljubljana; Facultyfor Environmental Sciences, University ofNova Gorica; Agricultural Institute ofSlovenia, Ljubljana; Laboratory for Brain Re-search (Institute of Pathophysiology, Medi-cal School, UL; etc.

INTERNATIONAL COLLABORATIONIn 2009 the Analytical Chemistry Laboratoryteam members were involved in the followinginternational projects:- A bilateral project between RS and Israel en-

titled “Formation and applications ofNanocomposite SOL-GEL thin films”; dura-tion: 2007 - 2009. Partner: Prof. DanielMandler, The Hebrew University of Jerusalem.P.I.: B. Ogorevc

- A bilateral project between RS and CzechRepublic entitled “Development and innova-tions of advanced detection systems and ma-terials for electrochemical measurements”,duration 2009 - 2010. Partner: Prof. Dr. Ivan[vancara, University of Pardubice, Pardubice,Czech Republic. P.I.: Samo Ho~evar.

MAJOR EQUIPMENTIn the year 2009 the Analytical Chemistry Labo-ratory purchased an inductively coupled plasma- optical emission spectrometer (ICP-OES),model 715-ES (Varian, Inc.).The ICP-OES instrument consists of three maincomponents: (i) sample introduction system(spray chamber and nebulizer), (ii) inductively

76


avtomatsko nastavitev eksperimentalnihpogojev in za obdelavo podatkov. ICP-OES jeelementno specifi~ni detektor namenjendolo~evanju prakti~no vseh elementov period-nega sistema v {irokem koncentracijskemobmo~ju, po primerni pripravi vzorcev. Zaradizmo`nosti analize zelo {irokega spektrakompleksnih matriksov je ta instrument odli~nokomplementaren z bolj ob~utljivim elementnimmasnim spektrometrom (ICP-MS) ter jeuporaben tako za raziskovalne namene(mo`nost on-line sklopitve s separacijskimisistemi) kot za elementne analize kompliciranihvzorcev pogodbenih partnerjev.

Seznam pomembne raziskovalne opreme v L04,ki smo jo uporabljali v letu 2009:- Elementni masni spektrometer z induktivno

sklopljeno plazmo (ICP-MS, Agilent Technolo-gies, model 7500 ce&cs z dodatno opremo.

- Instrument za lasersko ablacijo, New WaveResearch, model UP 213 A/F

- Elementni masni spektrometer z induktivnosklopljeno plazmo (ICP-MS, Hewlett Packard,model HP 4500 PLUS)

- Teko~inski kromatograf s preto~nim UV/Visspektrometrom (HPLC-DAD, Agilent, 1100Series)

- Vrsti~ni elektronski mikroskop z visokolo~ljivostjo (SEM) (Carl Zeiss, model SUPRA35 VP), opremljen z energijsko disperzijskimspektrometrom rentgenskih àrkov (EDX)(Oxford Instruments, model Inca 400 (SEM/EDX je skupna oprema ve~ organizacijskihenot na in{titutu)

- Mikroskop na atomsko silo (AFM), modelAgilent 5500 Scanning Probe Microscope,Agilent Technologies (AFM instrument jeskupna oprema ve~ organizacijskih enot nain{titutu)

- Mikroskop na atomsko silo (AFM), modelMultiMode V Scanning Probe Microscope +NanoScope V Control Station, Veeco Instru-ments (AFM instrument je skupna opremave~ organizacijskih enot na in{titutu)

coupled plasma (quartz tube placed inside thewater cooled induction coil that is connectedto a high-frequency generator) and (iii) amonochromator with detection system (Echellemonochromator with CCD detector). Spectro-meter is equipped with software for autamaticsetting of the operating parameters and for datamanipulation. ICP-OES spectrometer is element-specific detector used for the determination ofpractically all the elements of the periodic ta-ble in a wide concentration range after theapplication of a suitable sample decompositionprocedure. Owing to its capability of analys-ing highly complex matrix materials this instru-ment is complemetary to more sensitive ICPmass spectrometer (ICP-MS). The ICP-OESinstrumet is suitable for research work (for ex-ample, due to the possibility of on-line cou-pling with separation systems) as well as forthe elemental analysis of different complex sam-ples obtained from our contract partners.

A list of major equipment used in L04 in 2009:- Inductively coupled plasma mass spectro-

meter (ICP-MS, Agilent Technologies, Model7500 ce&cs with additional accessories)

- Instrument for laser ablation (New Wave Re-search, Model UP 213 A/F)

- Inductively coupled plasma mass spectro-meter (ICP-MS, Hewlett Packard, Model HP4500 PLUS)

- Liquid chromatograf with diode array UV/Visspectrophotometric detector (HPLC-DAD,Agilent, 1100 Series)

- High resolution scanning electron microscope(SEM) (Carl Zeiss, model SUPRA 35 VP),equipped with an energy dispersive X-raySpectrometer (EDX) (Oxford Instruments,model Inca 400) (SEM/EDX instrument isshared with some other institute’s researchunits)

- Atomic force microscope (AFM), Agilent5500 Scanning Probe Microscope, AgilentTechnologies (AFM instrument is shared withsome other institute’s research units)

77


- UV/Vis spektrofotometer (Perkin Elmer, modelLambda 25)

- Ionski kromatograf Dionex, model ICS-3000(ta instrument je skupna oprema ve~ organi-zacijskih enot na in{titutu)

- Molekularni masni spektrometer, model 4000Q TRAP MS/MS System firme AppliedBiosystems (ta instrument je skupna opremave~ organizacijskih enot na in{titutu)

- Tri ra~unalni{ko vodene elektrokemijskedelovne postaje (Autolab, Eco Chemie) in enprenosni elektrokemijski sistem (PalmSens)

- Invertni opti~ni mikroskop (Eclipse, Nikon)opremljen s kamero

- Oprema za izdelavo mikroelektrod (aparat zavle~enje kapilar, aparat za bru{enje mikroe-lektrod, ra~unalni{ko vodeni mikromani-pulator, idr.)

- Oprema za vzor~evanje aerosolov z Berner-jevimi nizkotla~nimi 10-stopenjskimi kaskad-nimi impaktorji

- Sodobni sistem za mikrovalovne razklope(Ethos 1, Milestone) z razli~nimi rotorji(segmentni visokotla~ni rotor HPR 1000/10S,visokotemperaturni rotor NOVA 10, kvar~nirotor Q 20, rotor za pripravo talin MULTIFAST4)

- Sistem za pripravo ~iste in ultra~iste vode(Millipore) z Elix in Milli-Q Gradient enotama

- Mikro-analizna tehtnica (XP205, Mettler To-ledo) name{~ena v specialno klimatiziranitehtalnici (kontrola temperature in vlage)opremljeni z ionizatorjem

- Rotacijski vakumski izparjevalnik (rotavapor)Buechi, R210

IZOBRA@EVANJE IN OBISKI / GOSTOVANJAObiski v tujini v letu 2009:- V. Jovanovski je bil na podoktorskem obisku v

okviru podoktorskega projekta z naslovom“Novel polymeric ionic liquids for environmen-tal sensing and purification”, (Marie Curiepostdoctoral fellowship, FP7-PEOPLE-IEF-

- Atomic force microscope (AFM), MultiModeV Scanning Probe Microscope + Nano-Scope V Control Station, Veeco Instruments(AFM instrument is shared with some otherinstitute’s research units)

- UV/Vis spektrofotometer (Perkin Elmer,model Lambda 25)

- Ion chromatograph Dionex, model ICS-3000(this instrument is shared with some otherinstitute’s research units)

- Molecular mass spectrometer, model 4000Q TRAP MS/MS System, Applied Biosystems(this instrument is shared with some otherinstitute’s research units)

- Three computer assisted electrochemicalworkstations (Autolab, Eco Chemie) and aportable electrochemical system (PalmSens)

- Inverted optical microscope (Eclipse, Nikon)equiped with a camera

- Microelectrode fabrication tools (capillarypuller, stereo-zoom microscope, micro-electrode beveler, computerised microman-ipulator, etc.)

- Equipment for aerosol sampling (low-pres-sure cascade impactors of Berner type)

- Advanced Microwave Digestion System(Ethos 1, Milestone) with different rotors(Segmented High-pressure Rotor HPR 1000/10S, High-temperature Rotor NOVA 10,Quarz Rotor Q 20, Microwave Fusion RotorMULTIAST 4)

- Micro-analytical balance (XP205, MettlerToledo) placed in a specialised air conditioned(temperature and humidity control) room

- Water purification system (Millipore) includ-ing Elix and Milli-Q Gradient units

- Rotary vacuum evaporation system (rota-vapor), Buechi, R210

EDUCATION AND IMPORTANT VISITSVisits abroad in 2009:- V. Jovanovski; on a postdoctoral visit in the

frame of the postodtoral project entitled

78


2008 N° 235775 - PIL-4-E-S&P). Institucija:Nanotechnology Unit, New MaterialsDepartement, CIDETEC, San Sebastian,[panija. Nosilec: Vasko Jovanovski.

- S. Ho~evar in Hanna I. Sopha sta bila nadvotedenskem obisku na Oddeleku zaanalizno kemijo Univerze v Pardubicah,ê{ka Republika v okviru slovensko-~e{kegabilateralnega projekta.

Obiski iz tujine v letu 2009:- L. Baldrianova in E. Tesarova iz Univerze v

Pardubicah, ê{ka Republika, sta bili nadvotedenskem delovnem obisku v okviruslovensko-~e{kega bilateralnega projekta.

- Prof. dr. Ivan [vancara in dr. Radovan Metelkaiz Univerze v Pardubicah, ê{ka Republika,sta bila na enotedenskem delovnem obiskuv okviru slovensko-~e{kega bilateralnegaprojekta.

- Milagros Santacatarina Reig iz Deparementof Chemical Engineering, University ofAlicante, [panija, je bila na trimese~nemdelovnem obisku v okviru dodoktorskega{tudija.

- Dr. Andrei Izmer in Deepti Gholap iz GhentUniversity, Belgija, sta bila na dvotedenskemdelovnem obisku v okviru neformalnegasodelovanja.

- Prof. dr. Frank Vanhaecke iz Ghent Univer-sity, Belgija, je bil na enotedenskemdelovnem obisku v okviru neformalnegasodelovanja.

- Prof. dr. Norman H. Tennant iz University ofAmsterdam, Nizozemska, je bil na enote-denskem delovnem obisku v okviru nefor-malnega sodelovanja.

“Novel polymeric ionic liquids for environ-mental sensing and purification”, (MarieCurie postdoctoral fellowship, FP7-PEOPLE-IEF-2008 N° 235775 - PIL-4-E-S&P). Institu-tion: Nanotechnology Unit, New MaterialsDepartement, CIDETEC, San Sebastian, Spain.P.I.: Vasko Jovanovski.

- S. Ho~evar and Hanna I. Sopha; two-weekwork visit to University of Pardubice, CzechRepublic, in the framework of the bilateralproject.

Visits from abroad in 2009:

- L. Baldrianova and E. Tesarova from Univer-sity of Pardubice, Pardubice, Czech Repub-lic, two-week research visit in the frame ofbilateral project between Republic of Sloveniaand Czech Republic.

- Prof. Dr. Ivan [vancara and Dr. RadovanMetelka from University of Pardubice,Pardubice, Czech Republic: one week visit inthe frame of bilateral project between Re-public of Slovenia and Czech Republic.

- Milagros Santacatarina Reig from theDeparement of Chemical Engineering, Uni-versity of Alicante, Spain; a 3-month work-ing visit in the frame of doctoral study.

- Dr. Andrei Izmer and Deepti Gholap from theGhent University, Belgium; a two-week work-ing visit in the frame of informal collabora-tion.

- Prof. Dr. Frank Vanhaecke from the GhentUniversity, Belgium; a one-week working visitin the frame of informal collaboration.

- Prof. Dr. Norman H. Tennant from the Uni-versity of Amsterdam, The Netherlands; aone-week working visit in the frame of infor-mal collaboration.

79

Laboratorij za okoljske vede in inènirstvoLaboratory for Environmental Sciences and Engineering

L05Laboratorij za okoljske vede in inènirstvo

Laboratory for Environmental Sciences andEngineering

VODJA / HEADprof. dr. Albin Pintar (od / from 6. 5. 2009)prof. dr. Milenko Ro{ (do / till 5. 5. 2009)

RAZISKOVALCI / RESEARCHERSdr. Magda Cotmandoc. dr. Andreja Drolcprof. dr. Viktor Grilcmag. Muharem Husi}dr. Anita Jemecprof. dr. Milenko Ro{ (do 30. 6. 2009)doc. dr. Tatjana Ti{lerdr. Janez Vrtov{ekprof. dr. Jana Zagorc Kon~an (1/10)doc. dr. Gregor D. Zupan~i~

MLADI RAZISKOVALCI /YOUNG RESEARCHERSMirjana BistanMija SeùnIlija Gasan ^rnivec Osojnik (od / from 1. 10.2009)Andrea Cesar (MR iz gospodarstva / Young re-searcher from economic sector)Matja` Ravnjak (MR iz gospodarstva / Youngresearcher from economic sector)

TEHNI^NO OSEBJE / TECHNICAL STAFF[pela Boì~Jelka JelnikarEmil MedenMatja` OmerzelBojan Robi~ (do / till 13. 12. 2009)

80


PODRO^JA DEJAVNOSTI- Kataliza na podro~ju varstva okolja

- î{~enje odpadnih vod in pitne vode znaprednimi oksidacijskimi procesi

- Produkcija vodika iz obnovljivih virov

- Odstranjevanje toplogrednih plinov

- Ekotoksikologija

- [tudije strupenosti kemikalij, biocidov inokoljskih vzorcev na vodne organizme

- [tudije hormonskih motilcev z estrogenskoaktivnostjo v vodah

RESERARCH AREAS- Catalysis in area of environmental protec-

tion

- Treatment of wastewater and drinking wa-ter using advanced catalytic processes

- Hydrogen production from renewablesources

- Removal of greenhouse gasses

- Ecotoxicology

- Studies of toxicity of chemicals, biocides andenvironmental samples to aquatic org-anisms

81


- Meroslovje v kemiji na podro~ju okolja

- Razvoj metod za ovrednotenje kakovostiodpadnih vod

- Zagotavljanje sledljivosti in ocena merilnenegotovosti merilnih rezultatov

- Biolo{ko ~i{~enje onesnaènih vod

- Reaktorji s pritrjeno biomaso (biofilm), {ar`nibioreaktorji (SBR), membranski bioreaktorji(MBR)

- Bio/elektro/kemijski postopki

- Pridobivanje bioplina iz organskih snovi

- Pridobivanje bioplina iz industrijske odpadnevode in blata iz biolo{kih ~istilnih naprav

- Pridobivanje bioplina iz trdnih organskihodpadkov – anaerobno kompostiranje

- Ekolo{ko in kemijsko-procesno inènirstvo

- Razvoj procesov

- îste tehnologije

BIBLIOGRAFIJA15 izvirnih znanstvenih ~lankov1 pregledni znanstveni ~lanek2 strokovna ~lanka1 poljudni ~lanek2 samostojna strokovna sestavka ali

poglavji v monografski publikaciji1 drugo u~no gradivo1 objavljeni znanstveni prispevek na

konferenci (vabljeno predavanje)2 objavljena strokovna prispevka na

konferencah (vabljeni predavanji)26 objavljenih znanstvenih prispevkov na

konferencah1 objavljeni strokovni prispevek na


prispevkov na konferencah1 patent3 predavanja na tujih univerzah3 prispevki na konferencah brez natisa6 kon~nih poro~il o rezultatih raziskav15 elaboratov, pred{tudij, {tudij4 izvedenska mnenja, arbitra`ne odlo~be

- Studies of endocrine disruptors with estrogenactivity in water

- Metrology in chemistry in environmental ar-eas

- Development of analytical methods for evalu-ation of quality of waste water

- Traceability establishment and measurementuncertainty evaluation of measurement re-sults

- Biological treatment of waste water

- Reactors with fixed biomass (biofilms), se-quence batch reactors (SBR), membranebioreactors (MBR)

- Bio/electro/chemical processes

- Biogas production from organic matter

- Biogas production from industrial wastewater and sludges from biological wastewater treatment plants

- Biogas production from solid organic wastes– anaerobic composting

- Ecological and chemical-process engineering

- Development of processes

- Clean technologies

BIBLIOGRAPHY15 Original Scientific Articles1 Review Article2 Professional Articles1 Popular Article2 Independent Professional Component

Parts in a Monographs1 Other Educational Material1 Published Scientific Conference Contribu-

tion (Invited Lecture)2 Published Professional Conference

Contributions (Invited Lectures)26 Published Scientific Conference Contribu-


tion11 Published Scientific Conference Contribu-

tion Abstracts1 Patent

82


8 diplom2 magisterija1 doktorat

GLAVNI DOSE@KI V LETU 2009- Zaklju~ek projekta COST-18 o razvoju

instrumentov za ocenjevanje in odlo~anje vkomunalni infrastrukturi (publikacija ouvajanju rezultatov v RS v Gradbenemvestniku).

- Razvili smo metodologijo za pripravoreferen~nega materiala za merjeno veli~inonitrat v vodi, pri ~emer smo upo{tevalikoncentracijski nivo, matrico, stabilnost inhomogenost. Pripravljen referen~ni materialsmo uporabili kot testni material v medla-boratorijskih primerjavah. Medlaboratorijskoprimerjavo smo izvedli tako, da smo uporabilireferen~no vrednost, katera je bila neodvisnaod rezultatov udeleèncev, kriterij zaugotavljanje uspe{nosti laboratorijev udele-èncev pa smo uskladili z zahtevami,navedenimi v zakonodaji (98/83 EC, Direktivao pitni vodi) ¢COBISS.SI-ID 4120346¥.

- Z namenom, da preverimo kvaliteto meritev,redno organiziramo medlaboratorijskeprimerjave. Akutni strupenostni test z vodnimorganizmi Daphnia magna - zaviranje gibanja(ISO 6341) je bil vklju~en v osem zaporednihprimerjav. V njih je sodelovalo dvajsetlaboratorijev iz Slovenije in sosednjih dràv.Ovrednotili smo 24 h EC50 za vsako medla-boratorijsko primerjavo in variabilnostrezultatov. Ovrednotili smo ujemanje rezulta-tov razli~nih laboratorijev; podrobneje smoprimerjali rezultate laboratorijev, ki gojijoorganizme v lastnem laboratoriju, s tistimi,ki izvajajo teste z organizmi iz Daphtoxkits.Rezultate smo objavili v ~lanku ¢COBISS.SI-ID4163610¥, skupaj z ostalimi avtorji pa smorezultate objavili tudi v preglednem znan-stvenem ~lanku ¢COBISS.SI-ID4287770¥.

- Razvili smo postopek dodajanja odpadnekvasine kot energijskega substrata anaerobni~istilni napravi za pivovarni{ke odpadne vode.

3 Invited Lectures at Foreign Universities3 Unpublished Conference Contributions6 Final Research Reports15 Treatises, Preliminary Studies, Studies4 Expertises, Arbitration Decisions8 Undergraduate Theses2 Master’s Thesis1 Doctoral Dissertation

IMPORTANT ACHIEVEMENTS IN 2009- Completion of the COST-18 Action C18 “Per-

formance assessment of urban infrastructureservices: The case of water supply, wastewaterand solid waste”, publication of the resultsin Slovene municipal infrastructure practice.

- We have developed methodology for prepa-ration of reference material for measurandnitrate in drinking water, where concentra-tion level, sample matrix, stability and homo-geneity were taken into account. The pre-pared reference material was used as a testmaterial in interlaboratory comparison, whichwas organized in a way that the referencevalue used for performance evaluation oflaboratories was obtained independently andperformance criteria was based on require-ments in legislation (98/83 EC, Drinking wa-ter directive) ¢COBISS.SI-ID 4120346¥.

- In order to verify the quality of measurements,we regularly organize interlaboratory com-parisons. Acute toxicity testing with theDaphnia magna - mobility inhibition assay(ISO 6341) was included in eight successiverounds and about twenty laboratories fromSlovenia and a few neighboring countriestook part in each study. Variation coefficientsof the mean 24 h EC50’s were determinedfor each exercise and the evolution of theinterlaboratory variability was analyzed. Com-parisons were also made of the mean resultsand the variability of the results obtained bylaboratories using organisms taken fromlaboratory cultures, versus those who usedDaphnias hatched from dormant eggs(Daphtoxkits). The results were published also

83


SLIKA 1:

Pilotni membranski biolo{ki reaktor (MBR) za

intenzivno ~i{~enje onesnaènih vod

FIGURE 1:

Pilot membrane bioreactor (MBR) for advanced

wastewater treatment

Z nespremenjenimi hidravli~nimi pogoji smodosegli 60 % povi{anje proizvodnje bioplinain s tem tudi povi{anje uporabe obnovljiveenergije v pivovarni z 10 na 16,5 %.

- Uspe{no smo razvili postopek anaerobneobdelave pivskih tropin kot samostojnegasubstrata. S termokemijsko hidrolizo smouspeli 70 % tropin pretvoriti v obliko, ki jesprejemljiva za UASB reaktor in se takoizognili inhibiciji anaerobnega procesa, ki jeprisotna pri obi~ajnih postopkih anaerobneobdelave tropin.

in the paper ¢COBISS.SI-ID 4163610¥; to-gether with other scientists the results werepublished in a review paper ¢COBISS.SI-ID4287770¥.

- Toxic effects and bioavailability of nano-particles (NP) to invertebrates Porcellio scaberand early life stages of zebrafish Danio reriowere studied. Nanosized TiO

2, ZnO and CuO

proved not to be highly toxic to tested or-ganisms, while they were shown to inducesublethal effects. Their toxic potential andbioaccumulation depends largely on the size

84


- Prou~evali smo toksi~ne vplive ter biodos-topnost nanodelcev (ND) v nevreten~arjihvrste Porcellio scaber ter zgodnjih razvojnihstopnjah rib zebric Danio rerio. Izkazalo seje, da nanodelci TiO

2, ZnO ter CuO niso zelo

strupeni za testna organizma, vendar paimajo sposobnost indukcije subletalnihu~inkov. Na njihov toksi~ni potencial terbioakumulacijo vplivata velikost delcev terodtapljanje kovin iz ND kovinskih oksidov.Vzpostavili smo tudi metodologijo za sledenjefluorescentno ozna~enih ND v ribah.

- [tudirali smo odstranjevanje hormonskihmotilcev z estrogenskim delovanjem iz vodaz naprednimi oksidacijskimi postopki ~i{~enja(Fentonova oksidacija, ozonacija), u~in-kovitost smo preverjali z biolo{kim testom YES(yeast estrogen screen) in GC-MS analiznotehniko. Ugotovili smo, da so se koncentracijeizhodnih estrogenov oz. ksenoestrogenovzniàle v postopkih oksidacije, vendar jeestrogenska aktivnost vzorcev ostajala, karkaè na smiselno so~asno uporabo biolo{kihin kemijskih metod.

- Raziskovali smo ekotoksikolo{ke lastnostiherbicida (jodosulfuron) na razli~ne vodneorganizme (bakterije, alge, rake) pred in poobdelavi s fotokatalitsko oksidacijo, kjer smouporabili razli~ne heterogene katalizatorje,vire svetlobe in medije. Za~etne koncentracijejodosulfurona v vodi so se po obdelavi zniàle,odvisno od uporabljenega katalizatorja inostalih pogojev v eksperimentu, s tem pa tudistrupenost na organizme. V nekaterihprimerih smo ugotovili pove~anje strupenostiobdelanih vzorcev, kar kaè na tvorbo boljstrupenih produktov po fotokatalitskiobdelavi jodosulfurona.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- KOTO, Ljubljana

- Pivovarna La{ko, La{ko

- Komunalno podjetje Velenje, Velenje

- Vodovod in kanalizacija, Nova Gorica

of particles and the dissolution of metals frommetal oxide NP. Also, the methodology totrack the fluorescent labeled NP in fish wasestablished.

- The efficiency of removal of endocrine dis-rupting compounds with estrogenic activityfrom waters by advanced oxidation processes(Fenton’s oxidation, ozonation) was followedby the YES (yeast estrogen screen) bioassayand gas chromatography coupled with massspectrometry (GC-MS). We found that theinitial concentrations of estrogens andxenoestrogens decreased during oxidation,but the estrogenicity of samples was stillpresent, which indicated the importance ofcombining bioassays and chemical analysesfor pollution monitoring.

- Ecotoxicology of herbicide iodosulfuron wasstudied using different aquatic organisms(bacteria, algae, crustacea) before and afterphotocatalytic oxidation using different het-erogeneous catalysts, illumination and me-dia. The initial concentrations of iodosulfurondecreased after treatments depending oncatalysts used and other experimental con-ditions. In line with this also the toxicity inmost cases decreased. In some cases the tox-icity increased most probably due to produc-tion of more toxic products after photocata-lytic treatment of iodosulfuron.

- We have developed a process, which useswaste yeast as an energy substrate. We haveadopted anaerobic wastewater treatmentplant for brewery wastewater to treat wasteyeast; with equal hydraulic properties weachieved 60% increase in biogas productionand consequently the share of renewableenergy used in the brewing process can beincreased from 10 to 16.5 %.

- We have successfully developed a process ofbrewery spent grain anaerobic digestion.With thermo-chemical pre-treatment (hy-drolysis) we managed to transform 70% ofbrewery spant grain into a form acceptableto treatment in a conventional brewerywastewater treatment plant (UASB reactor).

85


- Komunalno stanovanjska dru`ba Ajdov{~ina,Ajdov{~ina

- Henkel Slovenija d.o.o., Maribor

- HTZ Velenje, I.P., d.o.o., Velenje

- Urad Republike Slovenije za meroslovje(MIRS), Ljubljana

- Lek d.d., Ljubljana

- Agencija RS za okolje (ARSO), Ljubljana

- Nuklearna elektrarna Kr{ko, Kr{ko

- Vodovod-kanalizacija (VO-KA), Ljubljana

- TKI, Hrastnik

- Kostak d.d., Kr{ko

- Geoportal d.o.o., Ljubljana

- Biatechnology d.o.o., Ljubljana

- Tanin d.d., Sevnica

- Adria d.d., Novo mesto

SLIKA 2:

Ra~unalni{ko vodeni ve~fazni katalitski reaktor (PID

Eng&Tech, model MA-Ref), sklopljen s plinskim

kromatografom (Agilent), za preu~evanje procesov

za pridobivanje vodika iz obnovljivih virov

FIGURE 2:

Computer-controlled multiphase catalytic reactor (PID

Eng&Tech, model MA-Ref) equipped with a gas chro-

matograph (Agilent) for investigating processes for

hydrogen production from renewables

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- KOTO, Ljubljana, Slovenia

- La{ko Brewery, La{ko, Slovenia

- Municipality of Velenje, Velenje, Slovenia

- Water and sewage works, Nova Gorica,Slovenia

- Municipality of Ajdov{~ina, Ajdov{~ina,Slovenia

- Henkel Slovenia, Maribor, Slovenia

- HTZ Velenje, I.P., d.o.o., Velenje, Slovenia

- Metrology Institute of Republic of Slovenia(MIRS), Ljubljana, Slovenia

- Lek Pharmaceuticals d.d., Ljubljana, Slovenia

- Environmetal Agency of the Republic ofSlovenia (ARSO), Ljubljana, Slovenia

- Kr{ko Nuclear Power Plant, Kr{ko, Slovenia

86


MEDNARODNO SODELOVANJE- Bilateralni projekt v okviru znanstveno –

tehnolo{kega sodelovanja med RepublikoSlovenijo in Republiko Bolgarijo v letih 2009- 2010 z naslovom »Odstranjevanje organskihonesnaèval iz odpadnih vod s fotokatalitskooksidacijo, katalitsko mokro oksidacijo inbiolo{ko razgradnjo« (prof. dr. Albin Pintar);

- Evropska komisija – Direktorat Okolje,sodelovanje v komisiji za pripravo novihkriterijev za karakterizacijo odpadkov innovega kataloga odpadkov (prof. dr. ViktorGrilc);

- ^lan Zveze evropskih meroslovnih in{titutov(EURAMET) (dr. Andreja Drolc);

- Kot partner smo sodelovali pri izvedbi prvihdveh pan-evropskih medlaboratorijskihprimerjav na podro~ju prednostih substanc vvodi glede na Okvirno vodno smernico (PT-WFD - Proficiency testing - Water FocusedDeterminands) (dr. Andreja Drolc, dr. MagdaCotman);

- Izobraèvanje s podro~ja meroslovja v kemiji(Training in Metrology in Chemistry -TrainMiC) (dr. Andreja Drolc);

- Obisk na »National Institute of Chemical Phys-ics and Biophysics«, Talin, Estonija;

- Ocena u~inkovitosti titanovega koagulanta(za rusko gospodarsko dru`bo).

IZOBRA@EVANJE IN OBISKI / GOSTOVANJA- Mentorstvo dveh diplomantov, Fakulteta za

kemijo in kemijsko tehnologijo, Univerza vLjubljani (prof. dr. Albin Pintar);

- Predavanja iz predmeta »Kemijsko inènirskakinetika« na visoko{olskem strokovnem{tudiju Kemijska tehnologija, FKKT, Univerzav Ljubljani (prof. dr. A. Pintar);

- Predavanja iz predmeta »Na~rtovanje proce-sov in ekolo{ko inènirstvo« na univer-zitetnem dodiplomskem {tudiju Kemijskegainènirstva, FKKT, Univerza v Ljubljani (prof.dr. A. Pintar);

- Municipality Ljubljana, Ljubljana, Slovenia

- TKI, Hrastnik, Slovenia

- Kostak d.d., Kr{ko, Slovenia

- Geoportal d.o.o., Ljubljana, Slovenia

- Biatechnology d.o.o., Ljubljana, Slovenia

- Tanin d.d., Sevnica, Slovenia

- Adria d.d., Novo mesto, Slovenia

INTERNATIONAL COLLABORATION- Bilateral research project in the framework

of Scientific and technological cooperationbetween Slovenia and Bolgaria in the years2009 – 2010, entitled »Purification of wastewaters from organic pollutants by photocata-lytic and wet-air-oxidation and by biodegra-dation« (Prof. Dr. Albin Pintar);

- European Commission – Directorate Environ-ment, elaboration of new waste characteri-sation procedures and new European wastelist (Prof. Dr. Viktor Grilc);

- European Association of National MetrologyInstitutes (EURAMET) (Dr. Andreja Drolc);

- We cooperated at two joint proficiency test-ing analytes selected from the list of PrioritySubstances according to the Water Frame-work Directive (PT-WFD-Proficiency testing-Water Focused Determinands) (Dr. AndrejaDrolc, Dr. Magda Cotman);

- Training in Metrology in Chemistry (TrainMiC)(Dr. Andreja Drolc);

- National Institute of Chemical Physics andBiophysics, Tallinn, Estonia;

- Research and assesment of efficiency, safetyand competitive ability of titanium coagulant(for a Russian company).

MAJOR EQUIPMENT- Ion chromatograph (Dionex)

- GC and GC-MS (Agilent)

- HPLC (HP)

- Kyeltec analyzer

- Calorimeter (IKA)

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- Predavanja iz predmeta »Gospodarjenje zodpadki« na univerzitetnem dodiplomskem{tudiju Vodarstva in komunalnega inènirstvana FGG, Univerza v Ljubljani (prof. dr. ViktorGrilc);

- Predavanja oz. seminarji iz predmeta»Gospodarjenje z odpadki« na univerzitetnempodiplomskem {tudiju Varstva okolja naUniverzi v Ljubljani (prof. dr. Viktor Grilc);

- Predavanja oz. seminarji iz predmeta»Ravnanje z odpadki« na podiplomskem{tudiju Komunalne smeri FGG, Univerza vLjubljani (prof. dr. Viktor Grilc);

- Predavanja iz predmeta »Ravnanje z odpadki«na univerzitetnem dodiplomskem {tudiju naFakulteti za znanosti o okolju, Univerza v NoviGorici (doc. dr. Gregor Zupan~i~);

- Predavanja iz predmeta »Onesnaèvanjezraka, vode in tal« na univerzitetnemdodiplomskem {tudiju na Fakulteti zaznanosti o okolju, Univerza v Novi Gorici (doc.dr. Andreja Drolc);

- Predavanja iz predmeta »Ekotoksikologija« nauniverzitetnem dodiplomskem {tudiju naFakulteti za znanosti o okolju, Univerza v NoviGorici (doc. dr. Tatjana Ti{ler);

- Enotedenski obisk in{tituta National Instituteof Chemical Physics and Biophysics, Tallinn,Estonia (financirano s strani Slovenskeakademije znanosti in umetnosti ter Estonskeakademije znanosti) (dr. Anita Jemec);

- Vabljeno predavanje dr. Anne Kahru (NationalInstitute of Chemical Physics and Biophysics,Tallinn, Estonija) na Kemijskem in{titutu,naslov predavanja »Od ekotoksikologije knanoekotoksikologiji«;

- 10-dnevni obisk na Univerzi KlimentaOhridskega v Sofiji, Fakulteta za kemijo (prof.dr. Albin Pintar, doc. dr. Tatjana Ti{ler);

- Vabljeno predavanje z naslovom »A role ofbioassays in wastewater management«,Univerza Klimenta Ohridskega v Sofiji,Fakulteta za kemijo, 6. julij 2009 (doc. dr.Tatjana Ti{ler);

- TOC analyzer (Shimadzu)

- UV/VIS spectrophotometer (Perkin-Elmer)

- Automatic titrator (Metrohm, Mettler Toledo)

- Luminometer LUMIStox (dr. Lange)

- Micro plate reader (Bio-tek, Micro-Wawe XS

- Stereo Microcape Wild with Digital CameraNikon

- Anaerobic SBR unit

- INOX anaerobic SBR unit

- Aerobic SBR unit

- Anaerobic-aerobic sludge digester

- Membrane biological reactor (MBR)

EDUCATION AND IMPORTANT VISITS- Mentor of two graduate students at Faculty

of Chemistry and Chemical Engineering, Uni-versity of Ljubljana (Prof. Dr. Albin Pintar);

- Prof. Dr. Albin Pintar is qualified as associateprofessor of chemical engineering at Fac-ulty of Chemistry and Chemical Technology;lecturing regularly or by invitation on vari-ous under and postgraduate courses inchemical engineering; supervision of BSc,MSc and PhD projects, University of Ljubljana;

- Prof. Dr. Viktor Grilc is associate professor inchemical/environmental engineering (Univer-sity of Ljubljana, Faculty of Chemistry andChemical technology), lecturing regularly orby invitation on various under and postgradu-ate courses in chemical, environmental andcivil engineering); supervision of BSc, MSc andPhD projects;

- Assist. Prof. Dr. Gregor D. Zupan~i~ is quali-fied as university teacher for the field Envi-ronmental Protection; he lectures the sub-ject Waste treatment (University of NovaGorica);

- Assist. Prof. Dr. Andreja Drolc is qualified asuniversity teacher for the field Environmen-tal Protection; she lectures the subject Wa-ter, Air and Soil Pollution (University of NovaGorica);

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- Vabljeno predavanje z naslovom »Removal oforganic pollutants from wastewaters bymeans of catalytic wet-air oxidation«,Univerza Klimenta Ohridskega v Sofiji,Fakulteta za kemijo, 6. julij 2009 (prof. dr.Albin Pintar);

- Vabljeno predavanje z naslovom »Removal oforganic pollutants from wastewaters bymeans of catalytic wet-air oxidation«,Univerza Klimenta Ohridskega v Sofiji,Fakulteta za kemijo, 6. julij 2009 (prof. dr.Albin Pintar);

- 2-mese~no izpopolnjevanje na UniverziKlimenta Ohridskega v Sofiji, Fakulteta zakemijo (Mirjana Bistan);

- Vabljeno predavanje z naslovom Efficient re-moval of organic pollutants from waste-waters by means of catalytic wet-air oxida-tion, Nova Gorica: Univerza v Novi Gorici,Fakulteta za znanosti o okolju, 5. november2009.

OPREMA- Ionski kromatograf (Dionex)

- GC in GC-MS (Agilent)

- HPLC (HP)

- Kyeltec analizator

- Kalorimeter (IKA)

- TOC analizator (Shimadzu)

- UV/VIS spektrofotometer (Perkin-Elmer)

- Avtomatski titrator (Metrohm, Mettler To-ledo)

- Luminometer LUMIStox (dr. Lange)

- îtalec mikrotitrskih plo{~ BIO-TEK (PowerWave XS)

- Stereo lupa Wild z digitalno kamero Nikon

- Anaerobni SBR reaktor

- INOX anaerobni SBR reaktor

- Aerobni SBR reaktor

- Anaerobno-aerobni digestor blata

- Membranski biolo{ki reaktor (MBR)

- Assist. Prof. Dr. Tatjana Ti{ler is qualified asuniversity teacher for the field Ecotoxicology;she lectures the subject Ecotoxicology (Uni-versity of Nova Gorica).

- One week visit of Dr. Anita Jemec at the Na-tional Institute of Chemical Physics and Bio-physics, Tallinn, Estonia (financed by Slove-nian Academy of Sciences and Art and Esto-nian Academy of Science);

- Invited lecture of Dr. Anne Kahru (NationalInstitute of Chemical Physics and Biophysics,Tallinn, Estonia) at the National Institute ofChemistry; title of lecture “From ecotoxi-cology to nanoecotoxicology”;

- Short visit (10 days) at the University of Sofia»St Kliment Ohridski«, Faculty of Chemistry(Prof. Dr. Albin Pintar, Assist. Prof. Dr. TatjanaTi{ler);

- Invited lecture entitled “A role of bioassaysin wastewater management”, University ofSofia »St Kliment Ohridski«, Faculty of Chem-istry, July 6, 2009 (Assist. Prof. Dr. TatjanaTi{ler);

- Invited lecture entitled “Removal of organicpollutants from wastewaters by means ofcatalytic wet-air oxidation”, University of So-fia »St Kliment Ohridski«, Faculty of Chemis-try, July 6, 2009 (Prof. Dr. Albin Pintar).

89

Laboratorij za prehrambeno kemijoLaboratory for Food Chemistry

L06Laboratorij za prehrambeno kemijo

Laboratory for Food Chemistry

VODJA / HEADdr. Irena Vovk

RAZISKOVALCI / RESEARCHERSdr. Mitja Kri`mandr. Mirko Pro{ekdr. Breda Simonovskadr. Andrej [midovnik

MLADI RAZISKOVALCI /YOUNG RESEARCHERSAlen AlbrehtVesna GlavnikDarja Kotnik (od / from 11.07.2009)Mitja MartelancZoran Rodi}Samo Smrke (od / from 01.10.2009)Kajetan Tro{t (do / until 31.05.2009; MR izgospodarstva / Young researcher fromeconomic sector)

STROKOVNI SODELAVCIKatarina êrneli~Petra Jazbec

TEHNI^NO OSEBJE / TECHNICAL STAFFMateja Puklavec

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RESEARCH ACTIVITIESResearch and development activities of theLaboratory for Food Chemistry are primarilyfocused on studies of compounds from natu-ral sources, which have a beneficial effect onthe human (and animal) organism, but they arestill under investigation in the world.Our activities include:- Development of validated analytical methods,

mainly chromatographic, for research as wellas for the clients from industry and other in-stitutions

- Isolation of compounds from natural mate-rials, their identification by means of chro-matographic and spectroscopic techniques

- Preparation of new forms of natural biologi-cally active compounds that enhance the sta-bility of these compounds and change cer-tain other properties, and characterization ofthese new materials

- Development of new food supplements andtheir evaluation

- Analysis of foods (especially micronutrients),food supplements, medicines and biologicalsamples

PODRO^JA DEJAVNOSTIRaziskovalno in razvojno delo Laboratorija zaprehrambeno kemijo je usmerjeno predvsem v{tudij spojin naravnega izvora, za katereobstajajo ugotovitve, da imajo koristen vpliv na~love{ki (in ìvalski) organizem, vendar njihovoprou~evanje tudi v svetu {e traja.Na{e dejavnosti obsegajo:- razvoj validiranih analiznih metod, ve~inoma

kromatografskih, za potrebe raziskovalnegadela in za potrebe naro~nikov iz industrije indrugih in{titucij;

- izolacijo spojin iz naravnih materialov, njihovoidentifikacijo s pomo~jo kromatografskih inspektroskopskih tehnik;

- pripravo novih oblik naravnih biolo{koaktivnih spojin, s katerimi se pove~a obstoj-nost teh spojin in spremenijo nekatere drugelastnosti ter karakterizacijo teh novihmaterialov;

- razvoj novih prehranskih dopolnil in njihovovrednotenje;

- izvajanje analiz s podro~ja analitike ìvil(predvsem mikronutrientov), prehranskihdopolnil, zdravil in biolo{kih vzorcev.

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BIBLIOGRAPHY16 Original Scientific Articles1 Popular Article1 Published Scientific Conference Contribu-

tion (Invited Lecture)14 Published Scientific Conference Contribu-


tion Abstracts1 Unpublished Conference Contribution1 Doctoral Dissertation1 Editorship

IMPORTANT ACHIEVEMENTS IN 2009- We improved our method for the determi-

nation of lutein in food supplements, vali-dated the procedure and analysed 31 differ-ent products with lutein from the markets inR. Slovenia and R. Serbia that was done inthe frame of the bilateral project with thecolleagues from the Faculty of Pharmacy,University of Belgrade.

- We prepared different microemulsions withlutein, which are suitable for use in foods.Solubility and stability of lutein in food grademicroemulsions was studied. The solubilityof lutein in microemulsions was at least 10-times of the solubility of lutein in ethanolsolution and also the stability of lutein wasincreased.

- We studied the influence of different solventson extraction efficiency of xanthophills fromspinach and kale. We obtained the best re-sults with ethanol.

- We have been searching for the optimal con-ditions for purification of chocolate samplesusing solid phase extraction and developingHPLC-UV methods for the determination ofproanthocyanidins and methylxanthines inchocolate and its raw materials.

- We validated our HPLC method for the de-termination of solanesol (the raw material forthe synthesis of coenzyme Q10) in tobaccoleaves and analysed different types of tobaccofrom R. Macedonia within the collaboration

BIBLIOGRAFIJA16 izvirnih znanstvenih ~lankov1 poljudni ~lanek1 objavljeni znanstveni prispevek na

konferenci (vabljeno predavanje)14 objavljenih znanstvenih prispevkov na


prispevkov na konferencah1 prispevek na konferenci brez natisa1 doktorat1 uredni{tvo

GLAVNI DOSE@KI V LETU 2009- Pri nas razvito metodo za dolo~anje luteina v

prehranskih dopolnilih smo izbolj{ali innaredili validacijo postopka ter analizirali 31razli~nih preparatov z luteinom s trì{~aRepublike Slovenije in Republike Srbije, kar jebilo narejeno v okviru bilateralnega projektas skupino s Fakultete za farmacijo z Univerzev Beogradu.

- Pripravili smo razli~ne mikroemulzije zluteinom, ki so primerne za uporabo vìvilstvu. Preu~evali smo topnost in stabilnostluteina v mikroemulzijah. Topnost luteina vmikroemulzijah je bila vsaj 10-krat ve~ja odtopnosti luteina v etanolu, njegova stabilnostpa je bila bistveno izbolj{ana.

- Prou~evali smo vpliv razli~nih topil nauspe{nost ekstrakcije ksantofilov iz {pina~ein ohrovta. Najbolj{e rezultate pri ekstrakcijismo dobili z etanolom.

- Iskali smo optimalne pogoje za ~i{~enjevzorca ~okolade na trdnem nosilcu (Solid-Phase Extraction-SPE) in nadaljevali zrazvijanjem HPLC-UV metode za dolo~evanjeproantocianidinov in metilksantinov v~okoladi in njenih izhodnih surovinah.

- Validirali smo na{o HPLC metodo za dolo-~anje solanesola (surovina za sintezokoencima Q10) v toba~nih listih in v okvirusodelovanja s Toba~nim in{titutom iz Prilepanaredili analize razli~nih tipov tobakov iz R.Makedonije.

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with the Tobacco Institute from Prilep).

- A new derivatization procedure and chiral gaschromatographic method with flame ioniza-tion detector, using a cyclodextrin based sta-tionary phase, enables fast and simple deter-mination of the enantiomeric ratio of L- andD-carnitine via β-acetoxy-γ-butyrolactone andalso the content of L-carnitine in functionalfoods and food supplements. Transformationof carnitine to the butyrolactone wasoptimized for maximum conversion (~98%)and minimum time consumption.

- We found that on the basis of different rela-tive intensities of ion fragments obtained inMS/MS spectra of five isomeric triterpenols(α-amirin, β-amirin, δ-amirin, lupeol, cyclo-artenol) the identification of an individual iso-mer in plant extracts is possible. We com-pared methods for the determination ofphytosterols based on different techniques(GC-FID, HPLC-MS in HPLC-UV) and foundGC-FID with internal standard as the mostappropriate technique for the determinationof total phytosterols in pumpkin seed oil,where specific phytosterols occur. The studywas performed for the company OljarnaFram.

- We developed an ion-chromatographicmethod for determination of some mono-and oligo- saccaharides in different foodstuffsusing eluent-generator of the mobile phaseand electrochemical or ESI MS detection.

- In the frame of project “New originally de-veloped fodder additives on the basis of wa-ter soluble CoQ10, their effect on produc-tion economy and health of chickens andhens during industrial raise” with the Devel-opment department of Perutnina Ptuj d.d.,Chair for cattle, horse, small ruminants andpoultry breeding, aquaculture, ethology andsustainable agriculture at the BiotechnicalFaculty at the University of Ljubljana and theFaculty of Agriculture and Life Sciences at theUniversity of Maribor, we followed the effectof various fodder supplements on the func-

- Razvili smo nov derivatizacijski postopek inplinsko kromatografsko metodo, z uporaboplamensko ionizacijskega detektorja inciklodekstrinske stacionarne faze, ki omo-go~ata hitro, enostavno ter poceni dolo~anjeenantiomernega razmerja L- in D-karnitinapreko β-acetoksi-γ-butirolaktona. Transfor-macija karnitina v butirolakton je bilaoptimizirana za maksimalno konverzijo(~98%) in minimalni ~as analize.

- Ugotovili smo, da je na osnovi relativnihintenzitet ionskih fragmentov v MS/MSspektrih 5 izomernih triterpenolov (α-amirin,β-amirin, δ-amirin, lupeol, cikloartenol)mo`na identifikacija posameznega izomerav rastlinskih ekstraktih. Primerjali smo metodeza dolo~anje fitosterolov na osnovi razli~nihtehnik (GC-FID, HPLC-MS in HPLC-UV) inugotovili, da je za dolo~anje celokupnihfitosterolov v bu~nem olju, kjer se nahajajospecifi~ni bioaktivni fitosteroli, najboljprimerna GC-FID tehnika z uporabo internegastandarda. Raziskavo smo delali za OljarnoFram.

- Razvili smo ionsko-kromatografsko separacijoza analizo nekaterih mono- in oligosaharidovv vzorcih razli~nih ìvil z uporabo eluent-generatorja mobilne faze in elektrokemijskimdetektorjem ali ESI MS detekcijo.

- Za izvedbo projekta z naslovom »Novioriginalno razviti krmilni dodatki na osnovivodotopnega CoQ10, njihov vpliv na ekono-mi~nost proizvodnje in zdravstveno stanjepi{~ancev in koko{i nesnic med industrijskovzrejo«, ki poteka v sodelovanju z razvojnimoddelkom Perutnine Ptuj, Katedro za govedo-rejo, konjerejo, rejo drobnice, perutninarstvo,akvakulturo, etologijo in sonaravno kmetij-stvo na Biotehni{ki fakulteti, Univerze vLjubljani, in Fakulteto za kmetijstvo inbiosistemske vede Univerze v Mariboru, smoizvedli poskus, pri katerem smo primerjalivzrejo pi{~ancev broilerjev po obi~ajnempostopku z vzrejo, pri kateri smo hranilipi{~ance s krmo obogateno s CoQ10 ali z α-

93


tioning of the antioxidative network inchicken broilers and laying hens. For the im-plementation of the project, we conductedan experiment of breeding chicken broilersunder the usual feeding protocol comparedto the feeding with fodder enriched eitherwith CoQ10 or α-lipoic acid and with bothof them at the same time, and a similar testof feeding with the laying hens. For this pur-pose we have developed a new form of wa-ter-soluble CoQ10 on the basis of cornstarch.We have also prepared a series of feeding stuffmixtures with the addition of water-solubleα-lipoic acid and water-soluble CoQ10. Dur-ing the experiments we followed the increaseof weight, number of eggs, the number ofdead animals and took blood samples for de-termination of CoQ10, α-lipoic acid andevaluation of oxidative status of the animals.Besides, we also monitored in vivo synergisticeffects of these antioxidants with some other

lipoi~no kislino oziroma z obema dodatkomahkrati. Podoben poskus smo izvedli tudi skoko{mi nesnicami. V ta namen smo pripravilinovo obliko vodotopnega CoQ10 na osnovikoruznega {kroba in vrsto krmilnih me{anicz dodatkom α-lipoi~ne kisline in vodotopnegaCoQ10. Med poskusi smo sledili prirastu teè,{tevilu jajc, {tevilu poginulih ìvali ter jemalivzorce krvi za dolo~anje CoQ10, α-lipoi~nekisline in vrednotenje oksidativnega statusaìvali ter in vivo spremljanja sinergisti~nihefektov teh antioksidantov z nekaterimivodotopnimi antioksidanti (vitaminom C,glutationom) in ma{~obotopnimi anti-oksidanti (vitaminom E). Pi{~anci in koko{inesnice so bili na koncu poskusa te`ji in vbolj{i fizi~ni kondiciji kot ìvali v kontrolniskupini. Opaèn je bil porast vsebnosti CoQ10in isto~asni padec vsebnosti holesterola vnotranjih organih in mesu. Zbrani rezultatibodo sluìli za bolj{e razumevanje vloge

SLIKA 1:

Sodelavci Laboratorija za prehrambeno kemijo na 15.

slovenskem festivalu znanosti v Ljubljani.

FIGURE 1:

Staff members from the Laboratory of Food Chemis-

try at the 15th Slovenian Science Festival in Ljubljana.

94


water-soluble antioxidants (vitamin C, glu-tathione) and lipophilic antioxidant (vitaminE). Initial results have shown that our expec-tations for the economy of production, bet-ter utilization of fostering, less depletion oflaying hens resulting in increased productionof eggs, are justified. Besides, simultaneousincrease of CoQ10 concentration and cho-lesterol decrease in the internal organs andflesh has also been observed. The collectedresults will be used to better understand therole of exogenous CoQ10, as well as its dis-tribution in the organism.

- We developed analytical methods based ondifferent techniques (GC-FID, GC-MS, HPLC,IC, LC-MS, TLC etc) and performed differentanalysis for the needs of other researchgroups and institutions, industrial partners,the Agency of the Republic of Slovenia forAgricultural Markets and Rural Developmentand the Inspectorate of the Republic ofSlovenia for Agriculture, Forestry and Food.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERSCooperation was going on with severalSlovenian companies (Lek d.d., Ljubljana; Krkad.d., Novo mesto; Valens int. d.o.o., Ljubljana;BIA Separations d.o.o., Ljubljana; Perutnina Ptujd.d., Ptuj; Fructal d.d., Ajdov{~ina; Medis,d.o.o., Ljubljana; Oljarna Fram, d.o.o., Fram;Diagen, d.o.o., Ljubljana; Melanin, d.d.,Ko~evje; Pivovarna Union d.d., Ljubljana) andinstitutions (Medical Centre Ljubljana; Veteri-nary Faculty, University of Ljubljana; Veterinaryclinic, Ljubljana; Biotechnical Faculty, Universityof Ljubljana; Institute of Public Health Maribor;Institute of Public Health Koper;Institute of Pub-lic Health of the Republic of Slovenia, Ljubljana;National Institute of Biology, Ljubljana; Minis-try of Agriculture, Forestry and Food, Agencyof the Republic of Slovenia for AgriculturalMarkets and Rural Development, Ljubljana;Ministry of Agriculture, Forestry and Food, In-spectorate of the Republic of Slovenia for Agri-

eksogenega CoQ10, kakor tudi njegove potiin porazdelitve v organizmu.

- Za potrebe drugih raziskovalnih skupin ininstitucij, industrijskih partnerjev in dràvnihnadzornih slu`b smo razvijali analizne metodein opravili raznovrstne analize vzorcev zrazli~nimi tehnikami: GC-FID, GC-MS, HPLC,IC, LC-MS, TLC itd.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJISodelovanje je potekalo s slovenskimi podjetji:- Lek d.d., Ljubljana

- Krka d.d., Novo mesto

- Valens Int. d.o.o., Ljubljana

- BIA Separations d.o.o., Ljubljana

- Perutnina Ptuj d.d., Ptuj

- Fructal ìvilska industrija d.d., Ajdov{~ina

- Medis, d.o.o., Ljubljana

- Oljarna Fram, d.o.o., Fram

- Diagen, d.o.o., Ljubljana

- Melanin, d.d., Ko~evje

- Pivovarna Union d.d., Ljubljana

in z institucijami:- Klini~ni center, Ljubljana

- Veterinarska fakulteta, Univerza v Ljubljani

- Veterinarska klinika, Ljubljana

- Biotehni{ka fakulteta, Univerza v Ljubljani

- Zavod za zdravstveno varstvo Maribor

- Zavod za zdravstveno varstvo Koper

- In{titut za varovanje zdravja RepublikeSlovenije, Ljubljana

- Nacionalni in{titut za biologijo, Ljubljana

- Ministrstvo za kmetijstvo, gozdarstvo inprehrano, Agencija Republike Slovenije zakmetijske trge in razvoj podeèlja, Ljubljana

- Ministrstvo za kmetijstvo, gozdarstvo inprehrano, In{pektorat Republike Slovenije zakmetijstvo, gozdarstvo in hrano, Ljubljana.

95


culture, Forestry and Food, Ljubljana).

INTERNATIONAL COLLABORATION- European project: »New curriculum models

for educating food engineers« (TEMPUSCD_JEP-40065-2005), 2006-2009, principalresearcher at NIC: dr. Breda Simonovska

- Bilateral project: Slovenia – Serbia: »Deter-mination of active ingredients in dietary sup-plements« with University of Belgrade, Fac-ulty of Pharmacy (Belgrade, Serbia); princi-pal researchers: dr. Irena Vovk and prof. dr.Danica Agbaba

MAJOR EQUIPMENT- HPLC-MS systems LCQ in TSQ7000, Finnigan

- HPLC systems with different detectors (UV/VIS, fluorescence and diode array)

- GC-17A with FID detector, Shimadzu

- GC-MS TRACE ULTRA DSQII, Finnigan

MEDNARODNO SODELOVANJE- Evropski projekt: TEMPUS »Novi kurikularni

modeli za izobraèvanje prehrambenihtehnologov« (TEMPUS CD_JEP-40065-2005),2006-2009, nosilka na KI: dr. Breda Simo-novska

- Bilateralni projekt Slovenija - Srbija s Fakultetoza farmacijo Univerze v Beogradu: »Dolo~anjeu~inkovin v prehranskih dopolnilih«, nosilki:dr. Irena Vovk in prof. dr. Danica Agbaba

POMEMBNI IN[TRUMENTI IN OPREMA- HPLC-MS sistema LCQ in TSQ7000, Finnigan

- HPLC sistemi z razli~nimi detektorji (UV/VIS,fluorescen~ni in detektor z nizom diod)

- GC-17A s FID detektorjem, Shimadzu

- GC-MS TRACE ULTRA DSQII, Finnigan

- vzor~evalnik iz parne faze (headspace do 210oC) Perkin Elmer HS40XL (mo`nost priklopana oba GC sistema)

SLIKA 2:

Jata pi{~ancev broilerjev hranjena s krmo obogateno

z vodotopnim CoQ10, razvitim v Laboratoriju za

prehrambeno kemijo na Kemijskem in{titutu.

FIGURE 2:

A flock of broilers feeding with fodder enriched with

water-soluble CoQ10, developed in the Laboratory

for Food Chemistry at the National Institute of Chem-

istry.

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- CE: Spectra Physics Spectra Phoresis 500 zUV-VIS detektorjem

- Avtomatski vzor~evalnik: TLC automatic sam-pler 4, Camag

- Sistema za polavtomatsko nana{anje:Linomat IV in Linomat 5, Camag

- Denzitometer: TLC scanner 3, Camag

- Sistem za video dokumentacijo in vrednotenjeTLC kromatogramov: DigiStore 2 documen-tation system

- Spektrofotometer, Lambda 45, Perkin Elmer

- SPE: Zymark Rapid Trace

IZOBRA@EVANJE IN OBISKI / GOSTOVANJAIzobraèvanje:- Kajetan Tro{t: doktorska disertacija z

naslovom »Vpliv tehnolo{kih postopkov naspremembe fenolnih spojin v sokovih innektarjih«, somentorica: dr. Alenka Golc-Wondra;

- Maja Fir Milivojevi}: doktorska disertacija znaslovom »Sinteza in preu~evanje fizikalno-kemijskih lastnosti vodotopnih oblik ubik-inona 50«;

- Alen Albreht in dr. Mitja Kri`man: trening»Basic Training 4000 QTrap«, Darmstadt,Nem~ija.

Obiski tujih raziskovalcev:- v okviru evropskega projekta TEMPUS: prof.

dr. Slobodanka Kuzmanova in prof. dr.Eleonora Winkelhausen z Univerze Sv. Cirilain Metoda, Fakulteta za tehnologijo inmetalurgijo, In{titut za organsko tehnologijo,Oddelek za prehrambno tehnologijo inbiotehnologijo, Skopje, R. Makedonija;

- v okviru bilateralnega projekta: prof. dr.Danica Agbaba, prof. dr. Gordana Popovi} inSlavica Filipi} (doktorandka), Fakulteta zafarmacijo Univerze v Beogradu, Beograd,Srbija;

- predsednik Mednarodnega zdruènja zakoencim Q10 prof. dr. Gian Paolo Littarru zMedicinske fakultete Univerze v Anconi,Italija.

- headspace sampler (up to 210 oC) PerkinElmer HS40XL (connectable to both GC sys-tems)

- CE: Spectra Physics Spectra Phoresis 500 withUV-VIS detector

- TLC automatic sampler 4, Camag

- TLC application systems: Linomat IV andLinomat 5, Camag

- Densitometer: TLC scanner 3, Camag

- System for video documentation and evalu-ation of TLC chromatograms: DigiStore 2documentation system

- Spectrophotometer, Lambda 45, Perkin Elmer

- SPE Zymark Rapid Trace

EDUCATION AND IMPORTANT VISITSEducation:- Kajetan Tro{t: doctoral thesis entitled »Influ-

ence of technological procedures on chang-ing of phenolic substances in juices andnectars«. Comentor: Dr. Alenka Golc-Wondra;

- Maja Fir Milivojevi}: doctoral thesis entitled»Synthesis and study of physicochemicalproperties of water-soluble forms of ubiqui-none 50«;

- Alen Albreht and dr. Mitja Kri`man: »BasicTraining 4000 QTrap«, Darmstadt, Germany.

Visits of foreign researchers:- In the frame of the European project TEM-

PUS: Prof. Dr. Slobodanka Kuzmanova andProf. Dr. Eleonora Winkelhausen from Ss. Cyriland Methodius University in Skopje, Facultyof Technology and Metallurgy, Institute ofOrganic Technology, Department of FoodTechnology and Biotechnology, Skopje, R.Macedonia;

- In the frame of bilateral project with Facultyof Pharmacy University of Belgrade, Serbia:Prof. Dr. Danica Agbaba, Prof. Dr. GordanaPopovi}, Slavica Filipi} (Ph.D. student);

- President of the International Coenzyme Q10Association Prof. Dr. Gian Paolo Littarru fromthe Faculty of Medicine, University of Ancona,

97


Obiski tujih {tudentov:- v okviru programa mednarodne farmacevtske

{tudentske organizacije Student ExchangeProgramme – International PharmaceuticalStudents’ Federation (SEP-IPSF): ElisabethKersten, {tudentka farmacije z In{tituta zafarmacijo Univerze v Leipzigu, Nem~ija, (27.7.-21.8.2009).

Gostovanja:- V okviru evropskega projekta TEMPUS

CD_JEP-40065-2005 je imela dr. BredaSimonovska kratek intenziven te~aj o razvojumetod na osnovi teko~inske kromatografijevisoke lo~ljivosti s predavanji in prakti~nimivajami (od 1.2.2009 do 7.2.2009) na UniverziSv. Cirila in Metoda, Fakulteta za tehnologijoin metalurgijo, In{titut za organsko tehno-logijo, Oddelek za prehrambno tehnologijoin biotehnologijo, Skopje, R. Makedonija.

- Dr. Breda Simonovska, dr. Irena Vovk, dr. MitjaKri`man in Vesna Glavnik so gostovali naFakulteti za farmacijo Univerze v Beogradu.

Italy.

Visits of foreign student:

- In the frame of the Student Exchange Pro-gramme – International Pharmaceutical Stu-dents’ Federation (SEP-IPSF) Elisabeth Kersten,pharmacy student from Institute for Phar-macy, University of Leipzig, Germany (27. 7.-21.8.2009).

Visits of foreign institutions:- In the frame of TEMPUS project CD_JEP-

40065-2005, dr. Breda Simonovska prepareda short intensive course on HPLC methoddevelopment for specialist studies with lec-tures and practical exercises (from February1st till February 7th 2009) at the Ss. Cyril andMethodius University in Skopje, Faculty ofTechnology and Metallurgy, Institute of Or-ganic Technology, Department of Food Tech-nology and Biotechnology, Skopje, R. Mac-edonia;

- Dr. Breda Simonovska, Dr. Irena Vovk, Dr.

SLIKA 3:

Predavanje prof. Littarruja na “Mini Conference on

CoQ10 Applications in Food, Human and Veterinary

Medicine”, na Kemijskem in{titutu.

FIGURE 3:

Lecture of Prof. Littarru on the “Mini Conference on

CoQ10 Applications in Food, Human and Veterinary

Medicine”, at the National Institute of Chemistry.

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Mini konferenca o uporabi CoQ10 vprehrani, medicini in veteriniOrganizirali smo tridnevno konferenco, ki smojo poimenovali »Mini konferenca o uporabiCoQ10 v prehrani, medicini in veterini«, ki jepotekala od 16. do 18. oktobra 2009 naKemijskem in{titutu. Udeleìli so se je slovenskiin tuji raziskovalci, ki raziskujejo vlogo CoQ10 vnaravi, med njimi tudi ~astni predsednikkonference in uvodni predavatelj prof. dr. GianPaolo Littarru z Medicinske fakultete Univerze vAnconi (Italija), ki je predsednik Mednarodnegazdruènja za koencim Q10. Prof. Littarru jesvetovno znani kardiolog in biolog, ki je bil ~lanraziskovalne skupine, ki je pred ve~ kot 40 letiodkrila in ovrednotila CoQ10. Pomemben delkonference je bila okrogla miza, ki je bilanamenjena strokovnjakom in tudi uporabnikomCoQ10. Pri organizaciji prireditve so kotsoorganizatorji sodelovali Perutnina Ptuj d.d.,Valens d.o.o., Univerza v Mariboru in Kemijskiin{titut.Aktivno smo sodelovali tudi na 15. slovenskemfestivalu znanosti, ki je potekal od 22.9. do24.9.2009 v Cankarjevem domu v Ljubljani. Nasejmu eksperimentov smo {tevilnim radovednimosnovno{olcem, srednje{olcem in drugimzainteresiranim vse dni predstavljali ekspe-rimente iz analitike ̀ ivil, ki so jih z na{o pomo~jolahko tudi sami izvajali. Zaradi velikeganavdu{enja in zanimanja za poznavanje teproblematike, smo morali dvakrat izvesti show»Pomen analize ̀ ivil«. Z na{imi aktivnostmi smopritegnili {tevilne udeleènce festivala, ki so seod jutra do ve~era ustavljali pred na{o stojnico,z veseljem izvajali eksperimente in prisluhnilirazlagam, s ~imer smo tudi mi pokazali, da je zeksperimenti kemijo mogo~e narediti privla~noza mladino. (http://www.ki.si/materiali-inzenirstvo-in-analitika/l06-laboratorij-za-prehrambeno-kemijo/dogodki/)Sodelovali smo tudi pri snemanju doku-mentarne oddaje »Resnice in neresnice o

Mitja Kri`man and Vesna Glavnik visited Fac-ulty of Pharmacy University of Belgrade, Bel-grade, Serbia.

Mini Conference on CoQ10 Applicationsin Food, Human and Veterinary MedicineWe organized a three-day conference “MiniConference on CoQ10 Applications in Food,Human and Veterinary Medicine”, which washeld from 16th to 18th October 2009 at theNational Institute of Chemistry. The participantsfrom Slovenia and abroad were researchers,who deal with exploring the role of CoQ10 innature. Among them was also the Honorarypresident of the conference and the introduc-tory speaker Prof. Dr. Gian Paolo Littarru fromthe Faculty of Medicine, University of Ancona(Italy), who is also the president of the Interna-tional Coenzyme Q10 Association. He is aworld-renowned cardiologist and biologist andhas been a member of the research team, whichhas discovered and evaluated CoQ10 more than40 years. An important part of the conferencewas a panel discussion, which was intendedfor experts as well as for consumers of CoQ10.Co-organizers of the conference were PerutninaPtuj d. d., Valens d.o.o., University of Mariborand the National Institute of Chemistry.We actively contributed to the 15th SlovenianScience Festival, held from 22nd till 24th Sep-tember 2009 in Ljubljana. On the fair experi-ments we were all the days conducting experi-ments in food analysis for the curious pupilsand other interested visitors, who could alsoperform the experiments by our help. Becauseof much enthusiasm and interest for the topic,we had to perform our show »Importance offood analysis« two times. With our activities atthe Festival we attracted numerous visitors whowere stopping from morning till evening in frontof our stand, joyfully performing the experi-ments and listening to the explanations. So wedemonstrated that with experimentation chem-istry could be made attractive for young peo-

99


vitaminih in mineralih«, ki jo je posnela TelevizijaSlovenija (I. program : dokumentarna oddaja.Ljubljana, 5. oktober 2009) in v prispevku zaTednik.

ple. (http://www.ki.si/en/materials-engineering-and-analytics/l06-laboratory-for-food-chemis-try/events/)We participated in the documentary transmis-sion »Truth and untruth about vitamins andminerals« presented on the 1. programme ofTV Slovenia on the 5th of October 2009 and ina contribution in another TV transmission (in»Tednik«) on the same channel.

100


101

Laboratorij za polimerno kemijo in tehnologijoLaboratory for Polymer Chemistry and Technology

L07Laboratorij za polimerno kemijo in tehnologijo

Laboratory for Polymer Chemistry and Technology

VODJA / HEADizr. prof. dr. Majda @igon / Assoc. Prof.

RAZISKOVALCI / RESEARCHERSdr. Gabriela Ambroì~dr. Alojz An`lovardoc. dr. Miroslav Huski} /Assist. Prof.mag. Edita Jasiukaityte / M.Sc.dr. Andrej Kràndoc. dr. Matja` Kunaver / Assist. Prof.doc. dr. Ida Poljan{ek / Assist. Prof.dr. Ema @agar

MLADI RAZISKOVALCI /YOUNG RESEARCHERSBla` BrulcNata{a ûkDavid PahovnikTina [migovec Ljubi~

TEHNI^NO OSEBJE / TECHNICAL STAFFMiran Lavri~Polona ProsenMirjana [ircaJasmina Turn{ek

102


PODRO^JA DEJAVNOSTIRaziskave so potekale v okviru raziskovalnegaprograma P2-0145-0104 (Polimeri in polimernimateriali s posebnimi lastnostmi) in projektov,projektov za industrijske partnerje, evropskihprojektov (6. OP, ERA-NET, Eureka, COST) inbilateralnih projektov.Podro~ja dejavnosti L07 so:- Biorazgradljivi polimeri

- Visoko razvejeni polimeri

- Polimeri iz obnovljivih surovin

- Prevodni polimeri in kompoziti

- Nanodelci, polimerni nanokompoziti

- Samo~istilni fotokatalitski materiali

- Recikliranje sinteti~nih polimerov

- Lastnosti polimerov in polimernih materialov

- Razvojne raziskave in storitve, predvsem napodro~ju veziv, termoplastov in recikliranja

- Analiza in karakterizacija polimerov inpolimernih materialov s spektroskopskimi(FTIR, NMR), kromatografskimi (GC, GC-MS,IGC, SEC, SEC-MALS), mikroskopskimi (SEM,STEM) in termi~nimi (DSC) metodami zaraziskave in trg

RESEARCH ACTIVITIESResearch was conducted in the frame of theresearch programme P2-0145-0104 (SpecialtyPolymers and Polymeric Materials), and projects,projects with industrial partners, Europeanprojects (6th FP, ERA-NET, Eureka, COST), andbilateral research projects.Research activities of L07:- Biodegradable polymers

- Hyperbranched polymers

- Polymers from renewable resources

- Conductive polymers and composites

- Nanoparticles, polymer-based nanocom-posites

- Self-cleaning photocatalytic materials

- Recycling of synthetic polymers

- Properties of polymers and polymeric mate-rials

- Applied and development research, especiallyin the area of binders, thermoplastics, andrecycling

- Analysis and characterization of commercialpolymers by spectroscopic (FTIR, NMR), mi-

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BIBLIOGRAFIJA15 izvirnih znanstvenih ~lankov1 poljudni ~lanek3 intervjuji1 drugo u~no gradivo13 objavljenih znanstvenih prispevkov na


prispevkov na konferencah2 patentni prijavi1 patent1 predavanje na tuji univerzi8 prispevkov na konferenci brez natisa2 vabljeni predavanji na konferencah brez

natisa2 elaborata, pred{tudiji, {tudiji1 izvedensko mnenje, arbitra`na odlo~ba8 uredni{tev revij

GLAVNI DOSE@KI V LETU 2009- V okviru raziskav polimernih nosilcev za

nadzorovano dostavo zdravilnih u~inkovinsmo razvili in optimirali sintezne poti zapripravo novih biorazgradljivih in biokom-patibilnih dendritskih polimerov. Ker sorezultati predhodnih {tudij na alifatskihpoliestrskih dendritskih (ko)polimerih, kotpotencialnih nosilcev zdravilnih u~inkovin,pokazale obetajo~e rezultate, smo pripravilinove poliestrske dendritske polimere naosnovi tri-funkcionalnega AB

2 adukta (A = -

COOH, B = -OH), ki smo ga pripravili iz 2,2-bis(hidroksimetil)propanojske kisline (bis-HMPA) in α-hidroksiglikolne kisline.

- S (ko)polimerizacijo benzilno za{~itenih N-karboksianhidridov (NCA) L-asparaginske inL-glutaminske kisline ter uporabo razli~nihtipov iniciatorjev smo pripravili linearne inzvezdaste poli(β-benzil-L-aspartate) ter poli(γ-benzil-L-glutamate). S SEC-MALLS kroma-tografsko tehniko in NMR spektroskopijo smoopredelili porazdelitve in povpre~ja njihovihmolskih mas. Slednja smo nadzorovali zrazli~nimi za~etnimi razmerji monomer–iniciator. Pokazali smo, da je s sekven~nimdodajanjem obeh NCA monomerov mo~

croscopic (SEM, STEM), chromatographic(GC, GC-MS, IGC, SEC, SEC-MALS) and ther-mal techniques (DSC)

BIBLIOGRAPHY15 Original Scientific Articles1 Popular Article3 Interviews1 Other Educational Material13 Published Scientific Conference Contribu-


tion Abstracts2 Patent Applications1 Patent1 Invited Lecture at Foreign University8 Unpublished Conference Contributions2 Unpublished Invited Conference Lectures2 Treatises, Preliminary Studies, Studies1 Expertise, Arbitration Decision8 Journal Editorships

IMPORTANT ACHIEVEMENTS IN 2009- We developed and optimized synthetic pro-

cedures for the preparation of novel biode-gradable and biocompatible dendritic poly-mers for use as carriers for various controlleddrug delivery systems. Based on positive re-sults obtained with drug carriers made fromaliphatic polyester dendritic (co)polymers wesynthesized new dendritic polymers based ona trifunctional AB

2 adduct (A = -COOH, B =

-OH) prepared from 2,2-bis(hydroxymethyl)-propanoic acid (bis-HMPA) and α-hydroxyglycolic acid.

- By (co)polymerizing benzylic protected L-as-partic acid and L-glutamic acid N-carboxy-anhydrides (NCAs) linear and star-like poly(β-benzyl-L-aspartate)s and poly(γ-benzyl-L-glutamate)s were prepared, using differenttypes of initiators. SEC-MALLS chromato-graphic technique and NMR spectroscopywere employed in order to characterize thepolymers’ molar mass distributions and av-erages. The latter were controlled by chang-ing the initial monomer–initiator ratios. We

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pripraviti njune (multi)blokkopolipeptide zozko porazdelitvijo molskih mas. Raziskalismo vpliv reakcijskih parametrov na produkte,ki imajo potencialno uporabo kot polimerninosilci za nadzorovano dostavo zdravilnihu~inkovin.

- Pripravili smo uteko~injen les iz razli~nihlignoceluloznih materialov. Z uporaboglicerola iz proizvodnje biodizla smo sintet-izirali uteko~injen les iz 97% obnovljivih virov.Postopke smo preizkusili v horizontalnem invertikalnem industrijskem pilotnem reaktorjuin pripravili izhodi{~a za kontinuirno industrij-sko proizvodnjo. Za pripravo uteko~injenegalesa porabimo samo 1% kurilne vrednostiuteko~injenega lesa, ki je ve~ kot 23 MJ/kg.

- Ker veliko odpadnega pohi{tva kon~a nadeponijah, smo s primerno izbiro reakcijskihpogojev uteko~inili razli~ne lesne ostanke inkompozite, kot so razli~ne zvrsti ivernih plo{~,vezane plo{~e, torej prakti~no vse lesneodpadke.

- Uteko~injen les smo uporabili za izdelavotrdih poliuretanskih pen z izjemnimi izolativ-nimi lastnostmi, saj je toplotna prevodnostsamo 0,038 W/mK, kar je primerljivo zmineralno volno. Mehanske lastnosti presega-jo zahteve evropskih standardov.

- Optimirali smo pogoje lepljenja z uteko~in-jenim lesom pri izdelavi ivernih plo{~ indosegli lastnosti, ki presegajo zahtevestandardov, posebej glede emisije formal-dehida. Izdelali smo troslojne iverne plo{~epo postopku, ki se uporablja v redni kontinui-rni proizvodnji. Slovenski patent smo pripraviliza mednarodno prijavo.

- Produkti reakcije uteko~injanja lesa so zelokompleksni in {e ne dovolj raziskani, zato smorazvili novo specifi~no metodo za ~i{~enje infrakcionacijo produktov. Za kvalitativno inkvantitativno analizo smo uporabili NMR inizklju~itveno kromatografijo.

- Na podro~ju prevodnih polimerov smoraziskali sintezo polianilina (PANI) v kislihvodnih raztopinah ionskih teko~in. Raziskali

demonstrated that by the sequential addi-tion of both NCA species the preparation oftheir low polydisperse (multi)block copoly-peptides is possible. We studied the effect ofreaction parameters on the properties of re-action products which could find their useas carriers in future drug delivery systems.

- Liquefied wood was prepared from differentlignocellulosic materials. Glycerol as abyproduct from biodiesel production wasused as the main reactant and liquefied woodwas prepared from 97% of renewable re-sources. The technology was tested in thehorizontal and vertical pilot reactor and re-sults were the starting information for thecontinuous industrial production. The lique-fied wood has the heating value above 23MJ/kg and 1% of this energy is spent for theliquefaction process.

- Most broken and waste wood furniture is leftto rot in waste yards, so we managed to liq-uefy all these materials like different types ofwood, wood composites like particleboards,plywood boards etc.

- Liquefied wood was used for the productionof the rigid polyurethane foams with out-standing isolation properties with thermalconductivity less than 0.038 W/mK that iscomparable to mineral wool. Mechanicalproperties on the other hand, comply withEuropean standards.

- We have optimized the process parametersin the particleboards production in a way thatproducts have mechanical properties andformaldehyde emission better than the Eu-ropean standards demands. Slovenian pat-ent was modified for the international pat-ent application.

- We studied wood liquefaction in glycerol anddiethylene glycol mixture in the presence ofp-TSA as a catalyst and developed the newspecific method for sample cleaning andfractionation which enabled us characteriza-tion of complex liquefied reaction productsby quantitative 31P, 13C NMR and size-exclu-sion chromatography.

105


smo vpliv 1-butil-3-metilimidazolijevegaklorida na morfologijo in lastnosti PANI.Izkazalo se je, da ionska teko~ina deluje kotmehak templat in mo~no vpliva na morfo-logijo PANI, ne vpliva pa na mehanizempolimerizacije.

- ZnO smo sintetizirali po poliolni metodi vrazli~nih glikolih (etilenglikol, di(etilenglikol),tetra(etilenglikol), propilenglikol, butandiol).[tudirali smo vpliv dodatkov baz in organskihkislin na formiranje, rast, obliko in velikostdelcev. Dodatek anorganskih baz, kot soNaOH, KOH, LiOH, Ca(OH)

2, Na

2HCO

3,

Na2CO

3, K

2CO

3 ali NH

4HCO

3, povzro~i nasta-

nek mo~no aglomeriranih ZnO delcev. Vdi(etilenglikolu) smo z uvajanjem kali uspelipripraviti ZnO nanodelce velikosti 20 – 100nm v koncentracijskem obmo~ju prekurzorjamed 0,01 in 0,1 mol/L. V prisotnostiorganskih kislin, razen p-toluensulfonskekisline (p-TSA) in v nekaj primerih mravlji~ne,ocetne in di(metilolpropionske) kisline, jenastal organokovinski kompleks. V ve~iniprimerov je za nastanek ZnO potrebnadodatna kalcinacija vzorca. Pri dodatku L-asparaginske kisline nastanejo po kalcinacijisorazmerno velike votle in porozne strukture

- In the field of conductive polymers we syn-thesized polyaniline (PANI) in acidic aqueoussolutions of various ionic liquids. We focusedon the effect of 1-butyl-3-methylimidazoliumchloride on the morphology and propertiesof PANI. The ionic liquid acts as a soft tem-plate since it has a significant effect on thePANI morphology while it does not affect thepolymerization mechanism.

- Submicrometer ZnO particles were synthe-sized by the polyol method in various glycols(ethylene glycol, di(ethylene glycol), tetra-(ethylene glycol), propylene glycol, 1,4-butanediol). We studied the influence of vari-ous inorganic bases and organic acids asadditives on the formation process, growthand ZnO particle size. The addition of inor-ganic bases such as NaOH, KOH, LiOH,Ca(OH)

2, Na

2HCO

3, Na

2CO

3, K

2CO

3, NH

4HCO

3

gave ZnO in highly agglomerated form.Seeded synthesis in di(ethylene glycol) in con-centration range 0.01 - 0.1 mol/L of precur-sor resulted in ZnO nanoparticles size of 20– 100 nm. Synthesis of ZnO in diols with theaddition of organic acids led to Zn – organiccomplexes with exception of p-toluene sul-phonic acid (pTSA), and in some cases for-

SLIKA 1:

SEC–MALLS kromatogrami homo- in blokkopoli-

peptidov: G1- poli(γ-benzil L-glutamat), PBG; G2 -

poli(γ-benzil L-glutamat)-b-poli(β-benzil L-aspartat),

PBG-b-PBA; G3 - PBG-b-PBA-b-PBG; G4 - PBG-b-PBA-

b-PBG-b-PBA.

FIGURE 1:

Overlay of the SEC–MALLS chromatograms of homo-

and block copolypeptides: G1- poly(γ-benzyl L-gluta-

mate), PBG; G2 - poly(γ-benzyl L-glutamate)-b-poly(β-

benzyl L-aspartate), PBG-b-PBA; G3 - PBG-b-PBA-b-

PBG; G4 - PBG-b-PBA-b-PBG-b-PBA.

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za potencialno uporabo za ~i{~enje vode inkatalizo.

- Pri opla{~enju delcev ZnO z dodajanjemrazli~nih polimerov in-situ v reakcijski medijso nastali aglomerirani delci. Uspe{na pa jebila povr{inska modifikacija ZnO s t-butil-fosfonsko kislino.

- Z nadzorovano sintezo ZnO iz cinkovegaacetilacetonata v 1-butanolu in izobutanolusmo brez in v prisotnosti razli~nih koli~in p-TSA pripravili ZnO razli~nih velikosti (10–250nm) in oblik (nanopal~ke, krogli~asti delci,delci kompleksnih arhitektur itd). Na osnovi1H in 13C NMR eksperimentov smo predlagalireakcijske mehanizme, ki so klju~negapomena pri napovedovanju in razumevanjuprocesa nastanka nanodelcev ZnO.

- Z enostopenjsko in situ polimerizacijo smopripravili interkalirane nanokompozite izmontmorilonita (MMT), novola~nih inrezolnih fenolformaldehidnih smol. Inter-kalacija je bila bolj{a pri novola~nih smolah.

- S sol-gel metodo smo pripravili noveorgansko-anorganske hibride. Izvedli smoisto~asno polimerizacijo metilmetakrilata(MMA) in organsko modificiranega silici-jevega alkoksida 3 glicidiloksipropiltrime-toksisilana z razli~nim razmerjem obehkomponent. Hibridi imajo bolj{o termi~nostabilnost kot PMMA in bolj hidrofilnopovr{ino.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Gozdno gospodarstvo Postojna, d.o.o.:

Razvoj tehnologije uteko~injanja lesa inuporabe za lepila

- Fibran Nord, d.o.o,: Raziskave in svetovanjena podro~ju priprave polistirenskih pen

- Kolpa, d.d., Metlika: sodelovanje pri ERA-NETin RIP-09 projektih

- Razvojni in{titut, Savatech, d.o.o., Kranj:sodelovanje pri raziskovalnem programu

- Lek farmacevtska dru`ba, d.d., sodelovanje

mic, acetic, and dimethylol propionic acid.ZnO particles were obtained by calcinationof samples. Synthesis of ZnO in ethylene gly-col, propylene glycol, and 1,4-butanediol withthe addition of L-aspartic acid gave Zn com-plexes in the form of hollow particles withdiameters between 1 and 5 mm. After calci-nation hollow particles with highly porousstructure were obtained suitable for poten-tial applications in purification of water, ca-talysis etc.

- ZnO particles of different sizes (10 – 250 nm)and morphologies (nanorods, sphericalnanoparticles, complex architectures etc.)were synthesized under controlled conditionsfrom solutions of zinc acetylacetonate in 1-butanol and isobutanol. The reactions wereperformed without and with the presence ofpTSA. On the basis of 1H and 13C NMR ex-periments, the reaction mechanisms wereproposed, which is of crucial importance forthe prediction and understanding of the par-ticle formation process.

- In situ modification of ZnO surface by theaddition of various polymers into the reac-tion media led to the formation of large ag-glomerates. The surface modification by t-butyl phosphonic acid gave very promisingresults.

- One-step in situ intercalative polymerizationmethod was used to prepare intercalatednanocomposites of novolac and resole phe-nolic resin and montmorillonite (MMT). In-tercalation was better in novolac resins ascompared to resols.

- New organic–inorganic hybrid materials wereprepared by the sol–gel process. Simultane-ous polymerizations of methyl methacrylate(MMA) and an organically modified siliconalkoxide, 3-glycidyl oxypropyltrimethoxysilane(GLYMO), with varying MMA/GLYMO molarratios, were performed. The hybrids havemuch better thermal stability than PMMA,their surfaces are more hydrophilic than thatof PMMA.

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pri aplikativem projektu in raziskovalno-razvojno sodelovanje

- Helios Domàle d.d.: raziskovalno-razvojnosodelovanje

- Helios TBLUS Koli~evo d.o.o.: raziskovalno-razvojno sodelovanje

- Kolektor Sikom, d.o.o., sodelovanje priprojektu EUREKA E! 4116: Development ofnew material and product application withreuse of thermosets, akronim Thermoset Re-use

- Julon, d.d., Ljubljana, sodelovanje prirazvojnih nalogah

- Belinka Perkemija, d.o.o., Ljubljana, razisko-

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- Gozdno gospodarstvo Postojna, d..o.o.,

Slovenia: R&D collaboration on the technol-ogy of the wood liquefaction and its utiliza-tion in adhesives

- Fibran Nord, d.o.o.: Research and consult-ing on the field of polystyrene foam prepa-ration

- Kolpa, d.d., Metlika, Slovenia: collaborationon the ERA-NET MNT and RIP09 projects

- Research & Technology Institute, Savatech,d.o.o., Kranj, Slovenia: Elastomeric nano-composites (collaboration on the researchprogram)

SLIKA 2:

Iverna plo{~a izdelana z lepilom na osnovi uteko-

~injenega lesa.

FIGURE 2:

Particleboard with the adhesive based on theliquefied wood.

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valno-razvojno sodelovanje

- ZORD, Ljubljana: raziskovalno-razvojnosodelovanje

- Tehnolo{ka platforma Napredni materiali intehnologije (NaMaT)

- Za razli~ne partnerje iz industrije analiziramopolimerne in druge materiale ter re{ujemostrokovne probleme.

MEDNARODNO SODELOVANJE- Sodelovanje pri projektu 6.OP EU, 2006-

2009, Nanoscale functionalities for targeteddelivery of biopharmaceutics, akronimNanoBioPharmaceutics.

- COST 868: Biotechnical Functionalization ofRenewable Polymeric Materials.

- COST FP0901: Analytical Techniques forBiorefineries.

- COST MP0701: Composites with Novel Func-tional and Structural Properties by NanoscaleMaterials.

- Bilateralni projekt Slovenija – Poljska, 2008-2009, Center of Molecular and Macro-molecular Studies, Polish Academy of Sci-ences, Lodz: Blokkopolimeri na osnovipolilaktida in poliaminokislin kot nosilci zau~inkovine.

- Bilateralni projekt Slovenija – Madàrska,2009-2010, Department of Polymer Chem-istry and Material Science, Institute of Mate-rials and Environmental Chemistry ChemicalResearch Center, Hungarian Academy of Sci-ences, Budapest: Polimetilmetakrilat zizbolj{ano ìlavostjo in absorpcijo svetlobe vUV obmo~ju.

- Bilateralni projekt Slovenija – Avstrija, 2009-2010, Tehni~na univerza v Gradcu, In{titutza biotehnologijo in biokemijsko inènirstvo:Lastnosti biopolimerov v odvisnosti odpogojev proizvodnje.

POMEMBNI IN[TRUMENTI IN OPREMA- Diferen~ni dinami~ni kalorimeter Pyris 1,

Perkin Elmer

- Lek, pharmaceuticals, d.d., Ljubljana,Slovenia: collaboration on the researchproject and research collaboration

- Helios Domàle d.d.: research and develop-ment collaboration

- Helios TBLUS Koli~evo d.o.o.: research anddevelopment collaboration

- Kolektor Sikom d.o.o., Slovenia: collabora-tion on the applied project EUREKA E! 4116:Development of new material and productapplication with reuse of thermosets, acro-nym Thermoset Reuse

- Julon, d.d., Ljubljana, Slovenia: research anddevelopment collaboration

- Belinka Perkemija, d.o.o., Ljubljana, Slovenia:research and development collaboration

- ZORD, Ljubljana, Slovenia: research and de-velopment collaboration

- Technological platform Advanced Materialsand Technologies

- We analyse polymeric materials and solveprofessional problems for our industrial part-ners.

INERNATIONAL COLLABORATION- Participation in the Integrated Project, 6th EC

Framework Program, 2006-2009: Nanoscalefunctionalities for targeted delivery ofbiopharmaceutics, acronym NanoBio-Pharmaceutics.

- COST 868: Biotechnical Functionalization ofRenewable Polymeric Materials.

- COST FP0901: Analytical Techniques forBiorefineries.

- COST MP0701: Composites with Novel Func-tional and Structural Properties by NanoscaleMaterials.

- Bilateral collaboration between Slovenia andPoland, 2008-2009, Center of Molecular andMacromolecular Studies, Polish Academy ofSciences, Lodz: Block copolymers based onpolylactide and poly(amino acids) as drugcarriers.

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- FTIR spektrometer Spectrum One, PerkinElmer

- Plinski kromatograf GC 8700, Perkin Elmer

- Souporaba plinskega kromatografa HewlettPackard Agilent 6890N z masno selektivnimdetektorjem 5973N

- Teko~inski kromatograf z UV, RI (Perkin Elmer,Hewlett Packard) in ELS 2100 (Polymer Labo-ratories) detektorji za meritve SEC in dvodi-menzionalne kromatografije

- Teko~inski kromatograf (Hewlett Packard) zdetektorjem na sipanje svetlobe Dawn Heleosin interferometri~nim refraktometrom OptilabRex (Wyatt Technology Corporation) zameritve SEC-MALS in SLS

- Suha komora Uni-Lab 1200780, M. Braun

- Souporaba mikrovalovne pe~ice MilestoneMLS 1200 Mega

- Souporaba velike in{titutske opreme (NMR300 MHz, 600 MHz in 800 MHz, WAXS, LC-MS)

- Souporaba SEM in STEM: vrsti~ni elektronskimikroskop s poljsko emisijo FE-SEM SUPRA35 VP, Carl Zeiss, z energijsko disperzivnospektroskopijo Inca 400 (Oxford Instruments)

- Souporaba krio-ultramikrotoma Leica UC6/FC6

- Dvopol`ni laboratorijski ekstruder Teach-LineZK 25T z vodno kopeljo in granulatorjem, Dr.Collin

- Stroj za injekcijsko vbrizgavanje Babyplast,Rambaldi+Co

- Aparat za hidrogeniranje Paar

IZOBRA@EVANJE IN OBISKI / GOSTOVANJA[tirje sodelavci L07 so habilitirani na Univerzi vLjubljani ali na Svetu za visoko {olstvo RS insodelujejo pri do- in podiplomskem visoko-{olskem izobraèvanju.Obiski:- Prof. dr. Peter Dubruel, Polymer Chemistry and

Biomaterials Group, Ghent University, Belgija;

- Bilateral collaboration between Slovenia andHungary, 2009-2010, Department of Poly-mer Chemistry and Material Science, Insti-tute of Materials and Environmental Chem-istry, Chemical Research Center, HungarianAcademy of Sciences, Budapest: UV absorb-able poly(methyl methacrylate) with im-proved impact toughness.

- Bilateral collaboration between Slovenia andAustria, 2009-2010, Graz University of Tech-nology, Institute of Biotechnology and Bio-chemical Engineering: Biopolymer propertydependance on production conditions.

MAJOR EQUIPMENT- Differential scanning calorimeter Pyris 1,

Perkin Elmer

- FTIR spectrometer Spectrum One, PerkinElmer

- Gas chromatograph GC 8700, Perkin Elmer

- Joint use of a gas chromatograph HewlettPackard Agilent 6890N with a mass selectivedetector 5973N

- Liquid chromatograph with UV, RI (PerkinElmer, Hewlett Packard), and ELS 2100 de-tectors (Polymer Laboratories) for SEC meas-urements and for two-dimensional chroma-tography

- Liquid chromatograph (Hewlett Packard) witha multi-angle light scattering photometerDawn Heleos and interferometric refractom-eter Optilab Rex (Wyatt Technology Corp.,USA), which are used as detectors in SEC-MALS or independently for static light scat-tering measurements (SLS)

- Stainless steel glove-box system Uni-Lab1200780, M. Braun

- Joint use of a microwave oven Milestone MLS1200 Mega

- Joint use of large Institute’s equipment (NMR300 MHz, 600 MHz and 800 MHz, WAXS,LC-MS)

110


- Joint use of SEM and STEM: Field emissionscanning electron microscope FE-SEM SUPRA35 VP, Carl Zeiss, equipped with energy dis-persive spectroscopy Inca 400 (Oxford Instru-ments)

- Joint use of crio-ultramicrotom Leica UC6/FC6

- Twin screw extruder Teach-Line ZK 25T withwater bath and strand pelletizer, Dr. Collin

- Injection moulding machine Babyplast,Rambaldi+Co

- Hydrogenation apparatus Paar.

EDUCATION AND VISITSFour members of L07 are qualified for teach-ing and mentorship at the under-graduated andgraduated higher education programs.Visits to Slovenia- Prof. Dr. Peter Dubruel, Polymer Chemistry

and Biomaterials Group, Ghent University,Belgium.

- Prof. dr. Gerhardt Wegner, Max Planck Insti-tute for Polymer Research, Mainz, Germany.

- Prof. dr. Stanislaw Slomkowski, Center ofMolecular and Macromolecular Studies,Polish Academy of Sciences, Lodz, Poland.

Visits abroad- Edita Jasiukaityte, M.Sc., 18. 1. - 18. 4. 2009,

Tor Vergata University, Rome, Italy: Charac-terization of lignin and wood liquefactionproducts.

Centre of Excellence for Polymer Materi-als and Technology – CoE PoliMaTIn the year 2009, the L-07 was a coordinatorof the consortium of 22 partners from academicand research institutes, as well as the mostambitious companies that applied successfullyfor the Centre of Excellence for Polymer Mate-rials and Technology (CoE PoliMaT) at the calllaunched by the Ministry of Higher Education,Science and Technology.The programme of the centre is in accordancewith the development foresight of Slovenian

- prof. dr. Gerhardt Wegner, Max Planck Insti-tute for Polymer Research, Mainz, Nem~ija;

- prof. dr. Stanislaw Slomkowski, Center ofMolecular and Macromolecular Studies,Polish Academy of Sciences, Lodz, Poljska.

Gostovanja:- Mag. Edita Jasiukaityte, 18. 1. - 18. 4. 2009,

Univerza Tor Vergata, Rim, Italija. Sodelovanjena karakterizaciji razgradnih produktovlignina in lesa.

Center odli~nosti Polimerni materiali intehnologije - CO PoliMaTV letu 2009 je L-07 koordiniral delo konzorcija22 partnerjev (izobraèvalne organizacije,raziskovalni in{tituti ter nekatera najboljambiciozna podjetja), ki je na razpisu Minis-trstva za visoko {olstvo, znanost in tehnologijouspe{no kandidiral za center odli~nostiPolimerni materiali in tehnologije - CO PoliMaT.Program dela centra odli~nosti je v skladu zrazvojnimi na~rti slovenske polimerne insorodne industrije in je usmerjen v {tiri glavnapodro~ja na najpomembnej{ih tematikahrazvoja polimernih materialov v svetovnemmerilu. Ob tem se vse aktivnosti vklju~ujejo v{ir{i okvir razvoja polimernega podro~ja vSloveniji, s poudarkom na izobraèvanju,raz{irjanju, povezovanju in prenosu znanja.Namen CO PoliMaT je ja~anje sodelovanja zelorazpr{ene polimerne skupnosti v Sloveniji.[tiri glavna podro~ja raziskav in razvoja so:Tehni~no napredne aplikacije in energija. Topodro~je je usmerjeno na razvoj visokotehnolo{kih materialov z veliko dodanovrednostjo. Glavni poudarek bo na razvojunanotehnologije. Novi nanokompoziti in nano-organizirani materiali bodo omogo~ali dose-ganje specifi~nih lastnosti.Premazi in lepila. Glavni poudarek je na sintezifunkcionalnih polimerov za uporabo v barvah,premazih in lepilih. To podro~je je izrednegapomena za slovensko kemijsko industrijo, kiustvarja velik del prihodkov s prodajo tehmaterialov. Poudarek bo na izbolj{anju sinteznih

111


polymer and related industries and is focusedon four main themes in the most topical issuesof global development. In addition, all of theseactions fit into a wider frame of developmentof the polymer field in Slovenia, with the em-phasis on education, dissemination, network-ing and transfer of knowledge. The aim of CoEPoliMaT is to strengthen co-operation with thevery disperse polymer community in Sloveniaand abroad.The four main research and development ar-eas are:Technically advanced applications and energy.This topic is focused on the development ofhigh-tech materials with high added value. Akey emphasis will be given to nano-scale de-velopments, such as nanocomposites andnanostructured materials that will allow theachievement of specific properties.Coatings and adhesives. The primary focus ison the synthesis of functional polymers used inpaints, coatings and adhesives. This area is ofprime importance for the Slovenian chemicalindustry, which generates substantial sales fromthese materials. The emphasis is on improvedsynthesis, reduction of organic solvents in pro-duction as well as technological processes, fi-nal formulations, and water-based formulationsfor advanced applications.Renewable resources, degradation and stabili-sation. The topic is devoted to the implemen-tation of renewable resources for polymer pro-duction, as well as to degradation processesand stabilisation of natural or modified naturalmaterials. The primary focus will be on biomassuses that include liquefaction, the modificationand processing of products to serve as viablefeedstocks for materials or fuels. A closely re-lated emphasis is devoted to the study of deg-radation processes from the aspect of biomasstransformation, biodegradation and preserva-tion.Polymers for healthcare and medicine. The mainresearch directions are: development ofmultifunctional materials for use in surgical care

postopkov in zmanj{anju porabe organskih topiltako v proizvodnji kot v kasnej{ih tehnolo{kihprocesih, na kon~nih formulacijah in naformulacijah premazov na vodni osnovi zanapredne aplikacije.Obnovljivi viri, degradacija in stabilizacija.Podro~je je usmerjeno v uporabo materialov izobnovljivih virov v proizvodnji polimerov ter v{tudij procesov degradacije in stabilizacijenaravnih in modificiranih naravnih polimernihmaterialov. Glavni poudarek bo na uporabibiomase, kar vklju~uje uteko~injenje, modifi-kacijo in predelavo izdelkov, ki bodo sluìli kotdobra surovina za izdelavo materialov ali zagorivo. S tem je povezan tudi {tudij procesovdegradacije s stali{~a pretvorbe biomase,biodegradacije in ohranjanja naravnih mate-rialov.Polimeri za zdravstveno varstvo in medicino.Glavne smeri raziskav so: razvoj multifunkci-onalnih materialov za uporabo v kirurgiji terhitrej{e post-operativno zdravljenje povr{inskihran, funkcionalnih polimernih povr{in sspecifi~nimi antitrombogenimi lastnostmi zaizdelavo ìlnih vsadkov, biorazgradljivih inbiokompatibilnih nosilcev zdravilnih u~inkovinter kromatografskih makroporoznih polimernihmaterialov za ~i{~enje biolo{kih makromolekul,kot so peptidi, proteini, virusi in DNK.Osnova za uspeh na obravnavanih klju~nihtematikah s podro~ja polimerov je znanstvenaodli~nost. Samo znanstvena odli~nost, podprtaz novo opremo, ki predstavlja pomemben delplaniranega prora~una CO PoliMaT, lahkozagotovi rezultate, ki bodo imeli velik vpliv naokolje, industrijo in dru`bo. Zato je CO PoliMaTorganiziran kot zavod, ki je odprt za znanje innove partnerje in bo vse bolj prisoten vevropskem in svetovnem raziskovalnemprostoru.

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as well as faster post-operative treatment ofsuperficial wounds, functional polymer surfaceswith specific antithrombogenic properties forthe manufacture of cardiovascular (vascular)implants, and biodegradable and biocom-patible drug carriers, along with chromato-graphic macroporous polymeric materials forcleaning of biomacromolecules, such aspeptides, proteins, viruses and DNA.The true basis for success in addressing key is-sues in the polymer field and society in generalis excellence in science. The premise is that onlyexcellent science, which will be supported bynew equipment representing an important partof the planned budget, can provide results ca-pable of an impact on the environment, indus-try and society. To support scientific excellence,CoE PoliMaT is designed as an open, learningand growing structure, which will be increas-ingly involved in the European research area aswell as globally.

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Laboratorij za organsko sintezo in kemijo zdravilLaboratory for Organic and Medicinal Chemistry

L08Laboratorij za organsko sintezoin kemijo zdravil

Laboratory for Organic andMedicinal Chemistry

VODJA / HEADdr. Barbara Moharprof. dr. Janez Plavec (v. d. / temporary head)

RAZISKOVALCI / RESEARCHERSdr. Joè Kobedr. Michel Stephandr. Damjan [terk (do junija / till June)

MLADI RAZISKOVALEC /YOUNG RESEARCHERBorut Zupan~i~

TEHNI^NO OSEBJE / TECHNICAL STAFFEva Jeretin (80% od avgusta / from August)

114


PODRO^JA DEJAVNOSTI- Razvoj novih metodologij organske kemije na

podro~ju asimetri~ne sinteze in homogenekatalize

- Sinteza opti~no aktivnih organskih spojin

- Raziskave in razvoj novih sintetskih poti doindustrijsko zanimivih molekul

(http://www.ki.si/raziskovalne-enote/l08-laboratorij-za-organsko-sintezo-in-kemijo-zdravil)

BIBLIOGRAFIJA5 izvirnih znanstvenih ~lankov1 Intervju5 objavljenih povzetkov znanstvenih

prispevkov na konferencah1 patentna prijava1 uredni{tvo revije

GLAVNI DOSE@KI V LETU 2009Asimetri~no hidrogeniranjeV okviru na{ih raziskav usmerjenih na P-stereogene ligande smo predstavili novo serijoP-stereogenih 1,2-bis¢(o-RO-fenil)(fenil)fosfino¥

RESEARCH ACDTIVITIES- Development of new methodologies for syn-

thetic organic chemistry based on asymmet-ric synthesis and homogeneous catalysis

- Targeting preparation of optically active in-gredients of pharmaceuticals, agrochemicalsand cosmetics

- Applications of our new methodologies forthe preparation of industrially interestingmolecules

(http://www.ki.si/research-departments/l08-laboratory-for-organic-and-medicinal-chemis-try)

BIBLIOGRAPHY5 Original Scientific Articles1 Interview5 Published Scientific Conference Contribu-

tion Abstracts1 Patent Application1 Journal Editorship

IMPORTANT ACHIEVEMENTS IN 2009Asymmetric hydrogenation

115


etanskih ligandov, pri ~emer je R= razli~nerazvejane verige ogljikovodikov. Serijo smopoimenovali R-SMS-Phos serija. Pri tej seriji sometili o-anizilne skupine 1,2-bis¢(o-anizil)(fenil)fosfino¥etan (DiPAMP) liganda zamenjaniz R-skupinami. Novi ligandi so pokazali ve~-kratno pove~anje reakcijske hitrosti in veliko vi{joenantioselektivnost pri rodij-kataliziranemasimetri~nem hidrogeniranju {irokega spektrarazredov olefinov.[e posebej odli~ne enantioselektivnosti in visokepretvorbene frekvence (TOF) so bile doseène zRh-((R,R)-tBu-SMS-Phos) katalizatorjem prihidrogeniranju dehidro-amido estrov, dehidro-α-amido fosfonatov, enamidov, itakonatov,akrilatov, enol acetatov, α-fosfonovinil benzo-atov, α-(2-piridil-N-oksid)stirenov in α-(1-hidroksiliminoetil)stirenov. Skupni rezultatidobljeni s tem katalizatorjem so med najbolj{imidoslej poro~animi rezultati pri Rh-fosfinkataliziranem hidrogeniranju od 1970-letnaprej.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Krka, tovarna zdravil, d.d., Novo mesto: Raz-

voj neodvisnih postopkov do farmacevtskihintermediatov

- PhosPhoenix SARL, Pariz, Francija: Razvoj

In our ongoing research focus on P-stereogenicligands, we disclosed new series of P-stereo-genic 1,2-bis¢(o-RO-phenyl)(phenyl) phos-phino¥ethane ligands wherein R = variousbranched hydrocarbon chain and which wedubbed R-SMS-Phos series. In fact, the methylsof the o-anisyl groups of the Nobel co-laureateKnowles’ 1,2-bis¢(o-anisyl)(phenyl)phosphi-no¥ethane (DiPAMP) ligand were switched tothe R-groups. The new ligands displayed anincrease by several times in reaction rates andmuch higher enantioselectivities in the rhodium-catalyzed asymmetric hydrogenation of a widespectrum of classes of olefins.In particular, excellent enantioselectivities andhigh turn over frequences were attained withthe Rh-((R,R)-tBu-SMS-Phos) catalyst in hydro-genation of dehydro-amido esters, dehydro-α-amido-phosphonates, enamides, itaconates,acrylates, enol acetates, α-phosphonovinylbenzoates, α-(2-pyridyl-N-oxide)styrenes and α-(1-hydroxyliminoethyl)styrenes. The overall re-sults obtained with this catalyst are amongstthe best ever reported in Rh-phosphinecatalyzed hydrogenation since the 1970’s.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- Krka Pharmaceuticals, d.d., Novo mesto: De-

SLIKA 1:

[iroka uporabnost ¢Rh(R,R)-tBu-SMS-Phos¥ katali-

zatorja

FIGURE 1:

Broad applicability of ¢Rh(R,R)-tBu-SMS-Phos¥ catalyst

116


novih industrijskih procesov na osnovi homo-gene katalize

MEDNARODNO SODELOVANJE- COST-D40 Inovativni katalizatorji: Novi proce-

si in stereoselektivnosti

POMEMBNI IN[TRUMENTI IN OPREMA- HPLC in GC sistemi opremljeni s kiralnimi

kolonami

- Polarimeter

- Sistem za hidrogeniranje (do 100 atm H2)

velopment of new synthetic routes to select-ed pharmaceutical intermediates

- PhosPhoenix SARL, Paris, France: Develop-ment of industrial processes based on homo-geneous catalysis

INTERNATIONAL COLLABORATION- COST-D40 Action Innovative Catalysts: New

Processes and Selectivities

MAJOR EQUIPMENT- HPLC and GC systems equipped with chiral

columns

- Polarimeter

- System for hydrogenation (up to 100 atm H2)

117

Laboratorij za anorgansko kemijo in tehnologijoLaboratory for Inorganic Chemistry and Technology

L09Laboratorij za anorgansko kemijoin tehnologijo

Laboratory for Inorganic Chemistryand Technology

VODJA / HEADprof. dr. Ven~eslav Kau~i~

RAZISKOVALCI / RESEARCHERSdr. Roman Gabrov{ekizred. prof. dr. Nata{a Zabukovec Logardoc. dr. Nata{a Novak Tu{ardoc. dr. Gregor Malidr. Alenka Risti}dr. Matja` Mazaj

MLADI RAZISKOVALCI /YOUNG RESEARCHERSSa{a CecowskiMojca RangusTina UkmarTadeja Birsa êli~ (od / from 1.10.2009)Andrej Ipavec (od / from 1.12.2009)

TEHNI^NO OSEBJE / TECHNICAL STAFFOlga Gor{eMojca OpresnikDarja Mau~ecEdi Kranjc

118


PODRO^JA DEJAVNOSTIRaziskave poroznih materialov:- zeolitni materiali

- mezoporozni materiali

- cementi z mineralnimi dodatki

Strukturna analiza materialov:- rentgenska difrakcija

- nuklearna magnetno-resonan~naspektroskopija

- rentgenska absorpcijska spektroskopija

BIBLIOGRAFIJA13 izvirnih znanstvenih ~lankov1 pregledni znanstveni ~lanek1 poljudni ~lanek1 samostojni znanstveni sestavek ali

poglavje v monografski publikaciji2 objavljena znanstvena prispevka na

konferencah (vabljeni predavanji)5 objavljenih znanstvenih prispevkov na


prispevkov na konferencah8 predavanj na tujih univerzah2 prispevka na konferencah brez natisa4 diplome4 uredni{tva revij

RESEARCH ACTIVITIESInvestigations on porous materials:- zeolitic materials

- mesoporous materials

- blended cements research

Materials structural analysis:- X-ray diffraction

- nuclear magnetic resonance spectroscopy

- X-ray absorption spectroscopy

BIBLIOGRAPHY13 Original Scientific Articles1 Review Article1 Popular Article1 Independent Scientific Component Part

in a Monograph2 Published Scientific Conference Contribu-

tions (Invited Lectures)5 Published Scientific Conference Contribu-


tion Abstracts8 Invited Lectures at Foreign Universities2 Unpublished Conference Contributions4 Undergraduate Theses4 Journal Editorships

119


GLAVNI DOSE@KI V LETU 2009- Sinteza novih poroznih silikatnih nosilcev za

imobilizacijo katalitskih komponent

Sintetizirali smo novo druìno mezoporoznihsilikatnih nosilcev z zna~ilno poroznostjo meddelci in jo imenovali KIL (Kemijski In{titutLjubljana). Nosilci katalitskih komponent sporoznostjo med delci omogo~ajoreaktantom la`ji dostop do katalitskih mestter ve~jo difuzijo reaktantov in produktov, kisodelujejo v kemijskih reakcijah.

- NMR spektroskopija

Z jedrsko magnetno resonanco smo sipomagali pri {tudiju struktur diamagnetnihin paramagnetnih snovi. Med prve sodijo npr.mikroporozni in mezoporozni aluminofosfati,med druge pa s prehodnimi kovinamifunkcionalizirani porozni silikati in litijevespojine iz druìne Li

2MSiO

4 (M = Mn, Fe, Zn).

Posebno pomembno vlogo je jedrskamagnetna resonanca imela pri {tudijumaterialov, ki niso izkazovali reda dolgegadosega. Taki materiali so npr. dostavni sistemizdravilnih u~inkovin na podlagimezoporoznih silikatnih nosilcev. Pri tehsistemih smo z magnetno resonancoopazovali ureditev in stanje molekul zdravilneu~inkovine v porah, ocenili smo dinamikomolekul in sklepali na interakcije medmolekulami in stenami nosilca. Rezultatemeritev smo vse ve~krat primerjali tudi zrezultati teoreti~nih napovedi. Na podlagipredlaganih strukturnih modelov smonamre~ za~eli napovedovati vrednostiparametrov, ki jih lahko izmerimo z jedrskomagnetno resonanco. Tako smo skombinacijo spektroskopije in ra~unskihmetod podrobno {tudirali polimorfizem vLi

2MnSiO

4 in pokazali, da se izmerjeni

izotropni premiki in anizotropni parametriodli~no ujemajo z napovedmi ra~unskegapristopa.

- Uporaba zeolitnih adsorbentov zaodstranjevanje te`kih kovin iz odpadnih vod

Mo`nosti uporabe naravnih in sinteti~nih

IMPORTANT ACHIEVEMENTS IN 2009- Synthesis of new mesoporous silicate sup-

port for the immobilization of catalytic com-ponents

The new family of mesoporous silicate sup-port exhibiting a characteristic interparticleporosity, denoted KIL (Kemijski In{titutLjubljana), was synthesised. The support withinterparticle porosity enables an easier accessof the reactants to the catalytic sites and alsoa better diffusion of reactants and productsthat participate in chemical reactions.

- NMR spectroscopy

We used nuclear magnetic resonancespectroscopy for studying structure of dia-magnetic and paramagnetic materials. In theformer group of materials we investigatedmicroporous and mesoporousaluminophosphates, and in the latter groupof materials we studied transition-metalfunctionalized porous silicates and lithiumcompounds from the Li

2MSiO

4 family (M =

Mn, Fe, Zn). Nuclear magnetic resonance wasparticularly important for the investigationof materials that do not exhibit long-rangeorder. Such materials are, for example, drugdelivery systems based on mesoporous sili-cate matrices. In these systems we used nu-clear magnetic resonance spectroscopy tostudy the arrangement of pharmaceuticalmolecules within the pores, we monitoredthe dynamics and probed interactions be-tween the molecules and the walls of the sili-cate matrices. We also started to compareexperimental results to results of theoreticalpredictions. For example, we combined nu-clear magnetic resonance spectroscopy andcomputational approach to thoroughly studypolymorphism in Li

2MnSiO

4, and showed that

the detected isotropic shifts and anisotropyparameters perfectly match the calculatedones.

- Application of zeolite adsorbents for the re-moval of heavy metals from wastewaters

We have investigated the potential of natu-

120


zeolitov za odstranjevanje kroma, manganain niklja iz odpadnih in pitnih vod smoraziskovali v sodelovanju z univerzami vZagrebu, Beogradu in Novi Gorici ter stovarno Silkem iz Kidri~evega. Osredoto~ilismo se na naravni zeolit iz Vranjske Banje(Srbija) in sinteti~ni zeolit A (Silkem,Kidri~evo). S spremljajem kapacitete inkinetike vezave kovin na zeolite ter njihovihstrukturnih sprememb s pomo~jomikroskopskih, difrakcijskih inspektroskopskih metod karakterizacije smopotrdili velik potencial zeolitov pri upravljanjuz vodami.

- Priprava okolju prijaznih cementnih past inbetonov: [tudij hidratacije cementa zmineralnimi dodatki

Produkte 90-dnevnih hidratacij smo najprejnamakali 4 mesece v 2 % raztopini MgSO

4

pri temperaturi 5±1 C. Pri kontrolnihpregledih spremembe fazne sestave zaradivpliva sulfatne korozije smo ugotovili, darezultati ne omogo~ajo smiselnih zaklju~kov

ral and synthetic zeolites for the removal ofchromium, manganese and nickel from drink-ing water and wastewaters in cooperationwith the Universities of Zagreb, Belgrade andNova Gorica and with the company Silkem,Kidri~evo. The focus was on natural zeolitefrom Vranjska Banja (Serbia) and on syntheticzeolite A (Silkem, Kidri~evo). We have con-firmed the great potential of zeolites in wa-ter management by following the capacityand kinetics of metal sorption onto zeolitesand their structural changes by using micro-scopic, diffraction and spectroscopic charac-terization methods.

- Preparation of environmentally-friendly ce-ment: study of hydration of cement withmineral admixtures

Products of 90-day hydration were soakedin 2 % MgSO

4 solution at 5±1° C for 4

months. The assessment of sulfate corrosionon hydrated systems after 4 months revealedthat the changes observed were inconclusivedue to low reactivity of admixture-contain-

SLIKA 1:

TEM posnetek novega mezoporoznega silikata s

poroznostjo med delci.

FIGURE 1:

TEM photo of new mesoporous silicate with

interparticle porosity.

121


zaradi nizke reaktivnosti strjene cementnepaste z dodatki pri nizki temperaturi, zatosmo ~as namakanja podalj{ali {e za 6mesecev. Vzorcem smo nato dolo~ili faznosestavo z Rietveldovo metodo ter preiskalimorfolo{ko sestavo cementne matrike zvrsti~no elektronsko mikroskopijo. Ugotovitveo vplivu sulfatne korozije na nastanekspecifi~nih hidratiziranih spojin v razli~noformuliranih sistemih izpopolnjujejo kon~nicilj raziskovalnega projekta.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Silkem, Kidri~evo: raziskave sinteti~nih

zeolitov in njihove aplikacije;

- Salonit, Anhovo: raziskave in razvoj okoljuprijaznih cementov z mineralnimi dodatki;

- Krka d.d., Novo mesto: strukturne dolo~itvein analize povr{in farmacevtskih produktov.

MEDNARODNO SODELOVANJE- Projekt {estega okvirnega programa Evropske

unije (2004-2009), INSIDE-PORES Network ofExcellence - Nosilec: prof. dr. Ven~eslav Kau~i~

- EUREKA projekt E!4208 (2008-2011)PUREWATER – Nosilec: prof. dr. Ven~eslavKau~i~

- Projekt COST D36 (2006-2011) MolecularStructure-Performance Relationships at theSurface of Functional Materials - Nosilec: prof.dr. Ven~eslav Kau~i~

- Slovensko-norve{ki bilateralni projekt (2007-2009) Smart Porous Composite Materials –Nosilec: prof. dr. Ven~eslav Kau~i~

- Slovensko-ameri{ki bilateralni projekt (2009-2012) Katalitska aktivnost titanosilikatnihzeolitov – Nosilec: prof. dr. Ven~eslav Kau~i~

- Slovensko-madàrski bilateralni projekt(2006-2010) Characterization of Iron Modi-fied Nanoporous Silicates - Nosilec: dr. AlenkaRisti}

ing hardened cement pastes at a low tem-perature. We, therefore, prolonged the soak-ing time for additional 6 months. Phase com-positions of deteriorated samples were thendetermined by the Rietveld method and theirmorphological characteristics evaluated bythe use of scanning electron microscopy. Theresults of the influence of sulfate corrosionon the formation of specific hydrated com-pounds represent the completion of the fi-nal goal of the research project.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- Silkem, Kidri~evo, Slovenia: investigations of

syntetic zeolites and their applications;

- Salonit, Anhovo, Slovenia: investigations anddevelopment of environment-friendlyblended cements;

- Krka d.d., Novo mesto, Slovenia: structuraldeterminations and texture analyses of phar-maceutical products.

INTERNATIONAL COLLABORATION- INSIDE-PORES Network of Excellence (2004-

2009), NoE 6th Framework Project EU – Prin-cipal investigator: Prof. Dr. Ven~eslav Kau~i~

- EUREKA project E!4208 (2008-2011)PUREWATER – Principal investigator: Prof. Dr.Ven~eslav Kau~i~

- COST D36 project (2006-2011) MolecularStructure-Performance Relationships at theSurface of Functional Materials - Principalinvestigator: Prof. Dr. Ven~eslav Kau~i~

- Slovenia-Norway bilateral project (2007-2009) Smart Porous Composite Materials –Principal investigator: Prof. Dr. Ven~eslavKau~i~

- Slovenia-USA bilateral project (2009-2012)Catalytic Activity of Titanosilicate Zeolites –Nosilec: prof. dr. Ven~eslav Kau~i~

- Slovenia-Hungary bilateral project (2006-2009) Characterization of Iron Modified

122


POMEMBNI IN[TRUMENTI IN OPREMA- Rentgenski pra{kovni difraktometer

PANalytical X’Pert PRO za snemanjepra{kovnih posnetkov v {tirih razli~nihkonfiguracijah: (1) a

1 z Johannsonovim

monokromatorjem za vzorce z ravnopovr{ino, (2) kapilarna transmisija z hibridnimmonokromatorjem, (3) standardna Bragg-Brentano, (4) paralelni àrek.

- Rentgenski pra{kovni difraktometerPANalytical X’Pert PRO za snemanjepra{kovnih posnetkov v treh razli~nihkonfiguracijah: (1) pri visokih temperaturahdo 1200oC, (2) tanki filmi, (3) transmisija.

- Rentgenski pra{kovni difraktometer SiemensD 5000 za snemanje pra{kovnih posnetkovvisoke lo~ljivosti, pri visokih temperaturah od50 do 1450oC, pri nizkih temperaturah odvreli{~a du{ika do 400oC, v vakuumu alidrugih atmosferah ter snemanje tankihfilmov.

- Tristar 3000, avtomatski plinski analizator(Micromeritics Instrument Co.) za merjenje

Nanoporous Silicates – Principal investigator:Dr. Alenka Risti}

MAJOR EQUIPMENT- X-ray powder diffractometer PANalytical

X’Pert PRO for measurements of powder pat-terns on four different configuration: (1) al-pha1 with Johansson monochromator, forflat samples, (2) capillary transmission withHybrid monochromator, (3) standard Bragg-Brentano, and (4) parallel beam.

- X-ray powder diffractometer PANalyticalX’Pert PRO for measurements of powder pat-terns on three different configuration: (1) athigh temperature up to 1200oC, (2) thin film,(3) transmission.

- X-ray powder diffractometer Siemens D 5000for measurements of powder patterns withhigh resolution at high temperatures from50 to 1450oC, at low temperatures from boil-ing point of liquid nitrogen to 400oC invacuum or other atmospheres and for meas-urements of thin films.

SLIKA 2:

Drugi slovensko-hrva{ki zeolitni simpozij, 1.-2.

oktober 2009, Ljubljana, Slovenija.

FIGURE 2:

2nd Slovenian-Croatian Symposium on Zeolites : Oc-

tober 1-2, 2009, Ljubljana, Slovenia.

123


specifi~ne povr{ine (BET), adsorpcijskihizoterm, volumna in porazdelitve porpra{kastih vzorcev.

- SDT 2960 sistem za termi~no analizo, DSC-TGA (TA Instruments Inc.) omogo~asimultane meritve energijskega pretoka inmasnih sprememb v materialih od sobne tem-perature do 1500oC.

- Microtrac S3500, aparatura za dolo~evanjevelikosti in porazdelitev delcev v mokrem alisuhem stanju. Obmo~je meritev za mokrevzorce je od 0,02 µm do 1400 µm in za suhevzorce od 0,25 µm do 1400 µm.

- AutoPycnometer (Micromeritics InstrumentCo.) aparatura za avtomatsko dolo~evanjegostote materialov s helijem.

- Centrifuga Hettich, Rotanta 460 R hlajena(temperaturno obmo~je od –20oC do +40oC). Hitrost vrtenja od 500 do 9500 obr/min.

- Ultra Turrax disperzer T25 (IKA).

- Mikrovalovna pe~ MLS-1200 MEGA (Mile-stone).

- Tristar 3000, an automated gas adsorptionanalyser (Micromeritics Instrument Co.) forspecific surface area (BET) measurements,adsorption isotherms, volume pore and poresize distribution of powder samples(mesopores and macropores: > 2 nm).

- SDT 2960 system for thermal analysis, DSC-TGA (TA Instruments Inc.) for simultaneousmeasurements of enthalpy and mass changesin materials (from 30 to 1500oC).

- Microtrac S3500 Particle Size Analyzer, wetor dry samples. The range of measurementfor wet samples is from 0.02 µm to 1400 µm(2800 µm) and for dry samples from 0.25µm to 1400 µm.

- AutoPycnometer (Micromeritics InstrumentCo.) for automatic determination of true den-sity of materials with helium.

- High-speed centrifuge, Hettich, Rotanta 460R, refrigerated (temperature control –20oC to+40oC). Speed control within a range of 500- 9.500 min-1.

- Ultra Turrax disperser T25 (IKA).

SLIKA 3:

Drugi slovensko-hrva{ki zeolitni simpozij, 1.-2.

oktober 2009, Ljubljana, Slovenija.

FIGURE 3:

2nd Slovenian-Croatian Symposium on Zeolites : Oc-

tober 1-2, 2009, Ljubljana, Slovenia.

124


- Mikrovalovna pe~ ETHOS (Milestone).

- Mlin za me{anje in homogeniziranje prahov,suspenzij in past Retsch RM 100.

- Kalcinacijske pe~i: dve cevni (segrevanje do1000oC, hitrost segrevanja 1,5-2oC /min) inena komorna (segrevanje do 1200oC, hitrostsegrevanja 3oC /min).

IZOBRA@EVANJE IN OBISKI / GOSTOVANJAIzobraèvanje:- Tadeja Birsa êli~

diplomsko delo z naslovom «Sinteza instrukturna karakterizacija poroznih èlezovihkarboksilatov«, komentor: prof. dr. Ven~eslavKau~i~

- Leonida Mehle

diplomsko delo z naslovom »Mikrovalovnasinteza ̀ elezovega silikalita-1«, komentor: dr.Alenka Risti}

- Sa{a Rozman

diplomsko delo z naslovom “Sorpcija kromaiz vodnih raztopin na naravni in sinteti~nizeolit”, mentor: izred. prof. dr. Nata{aZabukovec Logar

- Monika Balaì~

diplomsko delo z naslovom »Dolo~itevoptimalne vsebnosti titanove sadre vcementu”, mentor: doc. dr. Nata{a NovakTu{ar

- dr. Matja` Mazaj

enoletno (2008-2009) postdoktorskousposabljanje v okviru francoskeganacionalnega projekta “Raziskave novihporoznih materialov za shranjevanje vodika”,Institute Lavoisier, University of Versailles,Versailles, Francija

- doc. dr. Nata{a Zabukovec Logar je bilaizvoljena v naziv izredni profesor za podro~jekemija na Univerzi v Novi Gorici

Mednarodna {ola:- doc. dr. Gregor Mali se je med 20. - 24. 9.

2009 udeleìl mednarodne {ole na temo

- Microwave oven MLS-1200 MEGA (Mile-stone).

- Microwave oven ETHOS (Milestone).

- Grinder for mixing and homogenizing pow-ders, suspensions and pastes, Retsch RM 100.

- Furnaces: two tubes (heating up do 1000oC,heating rate 1.5-2oC/min) and one chamber(heating up to 1200oC, heating rate 3oC/min).

EDUCATION AND IMPORTANT VISITSEducation:- Tadeja Birsa êli~

ended diploma thesis entitled »Synthesis andcharacterization of porous iron carboxylates«,co-supervisor: Prof. Dr. Ven~eslav Kau~i~

- Leonida Mehle

ended diploma thesis entitled »Microwavesynthesis of iron silicalite-1«, co-supervisor:Dr. Alenka Risti}

- Sa{a Rozman

ended diploma thesis entitled »Sorption ofCr from aquaes solutions into natural andsynthetic zeolite«, supervisor: Pof. Dr. Nata{aZabukovec Logar

- Monika Balaì~

ended diploma thesis entitled »Determina-tion of optimal titanogypsum content in thecement«, supervisor: Assist. Prof. Dr. Nata{aNovak Tu{ar

- Dr. Matja` Mazaj

one year (2008-2009) Postdoctoral Fellow-ship in the frame of French national projectMATHYSSE named “Development of newporous solids for hydrogen storage”, Insti-tute Lavoisier, University of Versailles, Ver-sailles, France

- Dr. Nata{a Zabukovec Logar, Assist. Prof. , waselected to professor for the field of chemis-try at University Nova Gorica

International schools:- Dr. Gregor Mali, Assist. Prof., attended the

125


»Ra~unanje parametrov, ki jih izmerimo prijedrski magnetni resonanci v trdnem, zmetodo GIPAW«, CECAM, Zürich, [vica.

Obiski tujih raziskovalcev:- prof. dr. Michael Stöcker, SINTEF, Oslo,

Norve{ka;

- dr. Karoly Lazar, Institute of Isotopes CRC HAS,Budimpe{ta, Madàrska;

- dr. Zsolt Kajczos, Institute of Isotopes CRCHAS, Budimpe{ta, Madàrska;

- Mina Jovanovi}, Tehnolo{ko-metalur{kafakulteta, Univerza v Beogradu, Srbija.

Gostovanja:- prof. dr. Ven~eslav Kau~i~ je gostoval 2 tedna

v Avstaliji („lecture tour“) na naslednjihin{titucijah: University of Queensland, Bris-bane; Australian National University, Can-berra; Commonwealth Scientific and Indus-trial Research Organization (CSIRO) inMonash University, Melbourne; MelbourneUniversity, Melbourne; University of NewSouth Wales, Sydney in na University of Syd-ney, Sydney;

- prof. dr. Ven~eslav Kau~i~ je gostoval naUniverzi v Beogradu, Tehnolo{ka fakulteta,Beograd, Srbija;

- izred. prof. dr. Nata{a Zabukovec Logar jegostovala je gostoval na Univerzi v Beogradu,Tehnolo{ka fakulteta, Beograd, Srbija;

- doc. dr. Nata{a Novak Tu{ar je gostovala jegostovala na Univerzi v Beogradu, Tehnolo{kafakulteta, Beograd, Srbija;

- doc. dr. Nata{a Novak Tu{ar je gostovala naUniverzi Leipzig, Leipzig, Nem~ija (1 teden)

- izred. prof. dr. Nata{a Zabukovec Logar jegostovala na Univerzi ^rna Gora, Fakultetaza metalurgijo in tehnologijo, Podgorica, ̂ rnaGora;

- Darja Mau~ec je gostovala na Institute of Iso-topes CRC HAS, Budimpe{ta, Madàrska (3tedne);

- dr. Alenka Risti} je gostovala na Institute ofIsotopes CRC HAS, Budimpe{ta, Madàrska(1 teden).

international school on the topic »Calcula-tion of Solid-State NMR Parameters Using theGIPAW Method, CECAM, Zürich, Switzerland,20 - 24 September 2009

Visits of foreign researchers:- Prof. dr. Michael Stöcker, SINTEF, Oslo, Nor-

way;

- Dr. Karoly Lazar, Institute of Isotopes CRCHAS, Budapest, Hungary;

- Dr. Zsolt Kajczos, Institute of Isotopes CRCHAS, Budapest, Hungary;

- Mina Jovanovi}, TMF, University of Belgrade,Belgrade, Serbia.

Visits to foreign research and educational insti-tutions:- Prof. Dr. Ven~eslav Kau~i~ peformed a lec-

ture tour to six of the eight „big“ AustralianUniversities: University of Queensland, Bris-bane; Australian National University, Can-berra; Commonwealth Scientific and Indus-trial Research Organization (CSIRO) andMonash University, Melbourne; MelbourneUniversity, Melbourne; University of NewSouth Wales, Sydney and University of Syd-ney, Sydney;

- Prof. Dr. Ven~eslav Kau~i~, TMF, University ofBelgrade, Belgrade, Serbia;

- Prof. Dr. Nata{a Zabukovec Logar, Universityof Belgrade, Belgrade, Serbia;

- Asist. Prof. Dr. Nata{a Novak Tu{ar, Univer-sity of Belgrade, Belgrade, Serbia;

- Asist. Prof. Dr. Nata{a Novak Tu{ar, Univer-sity Leipzig, Leipzig, Germany (1 week);

- Prof. Dr. Nata{a Zabukovec Logar, Universityof Montenegro, Faculty of Metallurgy andTechnology, Podgorica, Montenegro;

- Darja Mau~ec, Institute of Isotopes CRC HAS,Budapest, Hungary (3 weeks);

- Dr. Alenka Risti}, Institute of Isotopes CRCHAS, Budapest, Hungary (1 week).

126


127

Laboratorij za elektrokemijo materialovLaboratory for Materials Electrochemistry

L10Laboratorij za elektrokemijo materialov

Laboratory for Materials Electrochemistry

VODJA / HEADprof. dr. Miran Gaber{~ek

RAZISKOVALCI / RESEARCHERSdr. Marjan Beledr. Robert Dominkodr. Abdelrahin Ibrahim Hassanien (polovi~nidelovni ~as / part time)

MLADI RAZISKOVALCI /YOUNG RESEARCHERSUro{ MaverAlja` GodecAndrej @nidar{i~Peter Nadrah (od / from 1. 10. 2009)Bo{tjan ErjavecKlemen PirnatJoè Mo{konMirjana KuezmaBo{tjan Genorio (do / untill 31. 3. 2010)

TEHNI^NO OSEBJE / TECHNICAL STAFFMilena ZorkoMaja PivkoGregor Kapun (polovi~ni delovni ~as / part time)Rada Drnov{ek (od / from 4. 5. 2009 za polovi~nidelovni ~as / part time)

128


PODRO^JA DEJAVNOSTIMateriali za energijske tehnologije in zdravjePodrobnej{a opredelitev:- {tudij kinetike transporta in sprememb kem-

ijske sestave v trdnih me{anih prevodnikih;

- vpliv nanostrukturiranosti trdnih kompozitovna izbrane lastnosti, kot so elektrokemijskoshranjevanje energije, raztapljanje, elektroka-taliza ipd. (uporaba v energetiki, informatiki,farmaciji);

- priprava nanometrskih filmov na zunanjih in/ali notranjih povr{inah funkcionalnih materi-alov;

- piprava in karakterizacija novih nanostruktur-iranih materialov za litijeve baterije;

- vgradnja funkcionalnih materialov v ustreznematrike;

- vpliv povr{inskega naboja na stabilnost dis-perzij ter suspenzij; polielektrolitske titracije.

BIBLIOGRAFIJA20 izvirnih znanstvenih ~lankov1 strokovni ~lanek2 poljudnia ~lanka3 objavljeni znanstveni prispevki na

konferencah

RESEARCH ACTIVITIES- Materials for energy technologies and health

Detailed classification:- Study of transport kinetics and chemical com-

position changes in solid mixed conductors

- Influence of nanostructuring of solid com-posites on selected properties, such as elec-trochemical energy storage, dissolution, elec-trocatalysis etc. (application in energetics,informatics and pharmacy)

- Preparation and characterization of nanome-tre-sized coatings on functional particles

- Preparation of nanometre-sized film on ex-ternal or internal surfaces of functional ma-terials

- Incorporation of functional materials intomatrices

BIBLIOGRAPHY20 Original Scientific Articles1 Professional Article2 Popular Articles3 Published Scientific Conference Contribu-


tion Abstracts

129


37 objavljenih povzetkov znanstvenihprispevkov na konferencah

3 patentne prijave3 prispevki na konferencah brez natisa5 diplom3 magisteriji1 uredni{tvo revije

GLAVNI DOSE@KI V LETU 2009- Vpliv nanoarhitekturnih zna~ilnosti na trans-

port v litijevih elektrodah

ê èlimo baterije uporabiti za pogon avto-mobilov, je med drugim potrebno pove~atinjihovo specifi~no mo~ (mo~, izraèno naenoto mase ali volumna). V sodelovanju zAlbinom Pintarjem (KI, L05) in Majo Rem{kar(IJS) smo odkrili povezavo med nanoarhitek-turnimi zna~ilnostmi in elektri~no mo~jo ba-terijske elektrode. Ugotovili smo, da za mak-simiranje mo~i ne zado{~a, da uporabimokarseda majhne aktivne delce (kot je v litera-turi veljalo doslej), temve~ moramo polegtega zagotoviti zadostno poroznost vobmo~ju mezo- ali celo mikropor. Tak{naporoznost zagotovi zadostno koli~ino ele-ktrolita v neposredni bliìni aktivnih nanodel-cev, s tem pa prepre~imo prekomerno polar-izacijo (izgube) pri velikih hitrostih praznjen-ja oziroma polnjenja baterije. Ugotovljeniprincip smo demonstrirali na primeru TiO2 zanatazno strukturo. Material smo sintetiziraliiz hidratiziranih TiO2 nanocevk, ki smo jihsegreli na 480oC. Pri tem je bilo klju~no, dasmo izhodi{~ne nanocevke obdelali z anor-ganskimi prekurzorji (prekurzorji za SiO2,Al2O3 ipd.). S tem smo prepre~ili spremem-bo velikosti in morfologije med temperatur-no obdelavo. Rezultat so bili podolgovati delcianataznega TiO2 s tipi~no dimenzijo le okoli5 nanometrov in znatno mezoporoznostjo.Elektrokemijska testiranja so pokazala, da takTiO2 doseè rekordno visoko kapaciteto privisokih hitrostih polnjenja/praznjenja. Deni-mo, v eni sami minuti polnjenja takega ma-teriala lahko doseèmo ̀ e okoli 50 % celotnenjegove kapacitete. Odkritje smo objavlili v

3 Patent Applications3 Unpublished Conference Contributions5 Undergraduate Theses3 Master’s Theses1 Journal Editorship

IMPORTANT ACHIEVEMENTS IN 2009- The influence of electrode nanoarchitectur-

ing on the power density of insertion Li bat-teries

We have shown a possible way towards max-imization of the electrical power of electrodesused for Li ion batteries. Contrary to the pre-vailing opinion, we reported in our paperpublished in Advanced Materials that theminimization of particle size is insufficient.Equally important seems to be the creationof sufficient mesopority which allows for ac-comodation of supercritical amount of liq-uid electrolyte in the immediate vicinity ofactive nanoparticles. This way, the losses dur-ing high currents are minimized and the re-versible capacity maximized. The principlewas demonstrated on an anatase TiO

2 inser-

tion material. The rod-like particle shape to-gether with the preferential »nanowire ori-entation« stemming from the TiO

2-nanotubes

precursor helped create the necessary mes-opority. The smaller dimension of the rodswas ca. 5nm. The electrochemical perform-ance was excellent – within a charging timeof merely 1 minute about 50 % of the theo-retical capacity could be achieved. The studywas carried out by coworkers of the Labora-tory for Materials Electrochemistry (L10)Janko Jamnik, Robert Dominko, Bo{tjan Er-javec and Miran Gaber{~ek, in cooperationwith Albin Pintar (L05) and Maja Rem{kar(IJS).

- Critical review of mechanisms occurring ininsertion lithium batteries

During the past decade, the electrochemicalproperties (energy density, power capability,and cycling stability) of practical lithium (Li)batteries have been enormously improved.Surprisingly, although the knowledge exists

130


eni od najpresti`nej{ih revij s podro~ja mate-rialov – Advanced Materials (faktor vpliva8.1).

- Pregled transportnih mehanizmov v sodob-nih insercijskih baterijskih elektrodah

V preteklem desetletju je pri{lo do izrazitegaizbolj{anja elektrokemijskih lastnosti (energ-ijske gostote, elektri~ne mo~i in stabilnostipri polnjenju/praznjenju) prakti~nih litijevihbaterij. Kljub temu, da o~itno znamo naredi-ti zelo dobre baterije, pa pravzaprav {e ved-no slabo razumemo, kako pravzaprav tenaprave delujejo. Baterijske elektrode so kom-pozitni materiali z mnogimi mejami medrazli~nimi fazami; prav lastnosti teh meja sodenimo izjemno slabo poznane. Zbrali smove~ino obstoje~ih znanj – bodisi iz lastnegalaboratorija bodisi iz literature – in jihposku{ali vpeti v klasi~ne modele, znane izfizike trdnega stanja ter fizikalne kemije. Pose-bej smo se osredoto~ili na koncepta ta-koimenovanih paralelnih in pravokotnih

of how to prepare excellent batteries, a de-tailed understanding of how they actuallywork is still lacking. In particular, the impactof interfaces in electrode composites is poorlyunderstood. We have collected the most ad-vanced mechanistic studies performed in ourlaboratory or published in recent literatureand embedded this knowledge into the well-established concepts used in solid-state ion-ics for many decades. In particular, we havefocused on the so-called perpendicular andparallel interfacial effects. We have shownthat much of the old wisdom can be appliedto batteries, although there are several im-portant differences. We have discussed, insome detail, the effects of charge incorpora-tion, electronic interphase contacting, elec-trode porosity, and heterogeneous doping inselected advanced electrode materials andemphasized the future perspectives. The re-view was published in MRS Bulletin – a pres-tigious materials science journal.

SLIKA 1:

Velikost delcev, poroznost in morfologija delcev

odlo~ilno vplivajo na mo~ baterijskih materialov (iz

~lanka J. Jamnik in sod., Advanced Materials, 21

(2009) 2715).

FIGURE 1:

Particle size, morphology and porosity are crucial

parameters that determine the power density of

lithium battery materials (from J. Jamnik in sod., Ad-

vanced Materials, 21 (2009) 2715)

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transportnih fenomenov ob faznih mejah.Pokazali smo, da mnogo rezultatov sicerlahko razloìmo z omenjenimi klasi~nimi kon-cepti, nekateri pojavi pa so vendarle posebniin o~itno zna~ilni predvsem za baterije. V tejlu~i smo podrobneje obravnavali procesvgradnje naboja v aktivne trdnine, u~inekheterogenega dopiranja ter vpliv elektronske-ga kontaktiranja na transport. Pregledni~lanek je bil objavljen v presti`ni reviji spodro~ja Materialov: MRS Bulletin.

- Reverzibilna vgradnja in spro{~anje zdravil v/iz superparamagnetnih nanodelcev ̀ elezove-ga oksida

Superparamagnetni nanodelci èlezovegaoksida (znani z angle{ko kratico SPION) sozelo zanimivi za razli~ne klini~ne aplikacije,kot so ciljna dostava zdravilnih u~inkovin,

- Reversible incorporation and release of druginto/from superparamagnetic iron oxide na-noparticles

Superparamagnetic iron oxide nanoparticles(SPION) are of great interest for various clin-ical applications such as drug targeting, hy-pothermia cell labeling, cell targeting andmany others. In cooperation with partnersfrom Joèf Stefan Institute, we have attachedreversibly a model drug (naproxen) onto moreor less monodisperse SPION. First, SPIONwere coated with thin layer of silica that con-tained micropores. We demonstrated thatsuch surface functionalization could be opti-mized by the use of citric acid which pre-vented SPION agglomeration during the pro-cedure. HRTEM investigation showed a uni-form 1-2 nm thick silica coatings around SPI-

SLIKA 2:

Shematski prikaz transportnih pojavov v kompozitnih

insercijskih baterijah.

FIGURE 2:

Schematical presentation of transport processes in

contemporary insertion electrode materials.

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ozna~evanje in lo~evanje celic, hipotermijaipd. V sodelovanju s partnerji z In{tituta JoèfStefan smo uspeli na monodisperzne delceSPION reverzibilno vezati modelno u~inkovino(naproksen). Najprej smo delce SPIONopla{~ili s tankim slojem silicijevega dioksi-da, ki je vseboval dolo~en dele` mikropor.Debelino in poroznost pla{~a ter stopnjoaglomeracije smo kontrolirali z uporabo cit-ronske kisline in pH. Visokolo~ljivostna pre-sevna mikroskopija je pokazala, da je optimi-rani silikatni pla{~ debel 1-2 nm. Tak pla{~skoraj ni imel vpliva na magnetne lastnostidelcev SPION. V pore silikatnega pla{~a smovgrradili do okoli 30 % naproksena, ki se je

ON. This coating did not affect significantlythe magnetic properties of the SPION. Intothe coated SPION we successfully incorpo-rated about 30 wt % of naproxen. The latterwas readily released after immersion into atesting solution. The composites could beinteresting for potential use in diagnostics.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- Iskra TELA d.d., PE Baterije Zmaj, [entvid pri

Sti~ni, Slovenia: optimization of battery elec-trodes (direct contract)

- LEK d.d., Ljubljana, Slovenia: preparation of

SLIKA 3:

Razlika med spro{~anjem ~istega naproksena in

naproksena, ki smo ga vgradili v porozno silikatno

ovojnico okoli magnetnih nanodelcev.

FIGURE 3:

Difference between the release of pure naproxen and

naproxen embedded into porous silica coatings

around magnetic nanoparticles.

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composites with controlled release of drugs

- JUB, d.o.o., Dol pri Ljubljani, Slovenia: jointapplied national project

- Cinkarna Celje, Slovenia: development of ti-tania-based new materials (direct contract)

- Iskra Evtoelektrika, d.d., Slovenia: research ofselected components of electric motor (di-rect contract)

- HELIOS Domàle d.d., Slovenia: environment-friendly paint (direct contract)

INTERNATIONAL COLLABORATION- ALISTORE, 6th EU Framework Network of

Excellence – transformation into EuropeanResearch Institute ALISTORE-ERI (January2009). Robert Dominko was appointed Lead-er of the Thematic group »Nanopositives« (in-cludes 8 European laboratories). MiranGaber{~ek was appointed Leader of the The-matic group »Theory« (includes 10 Europe-an laboratories).

- ERANET – A Swedish-Slovenian Nano-BatteryNetwork (akronim SVEN-SLO-BATT).

- Nanoscale Functionalities for Targeted Deliv-ery of Biopharmaceutics (FP6-2004-NMP-NI-4) - NANO(BIOPHARMACEUTICS, Integratedproject in the 6th EU Framework.

- Bilateral project between KI in CEA Greno-ble, France (October 2009 - September 2011)(Leareds: Robert Dominko in Sebastien Pa-toux).

- Slovene-Czech project: Ionic liquids for Li ionbatteries (Leader: Robert Dominko).

MAJOR EQUIPMENT- Field-Emission Scanning Electron Microscope

(Karl Zeiss Supra 35 VP, equipped with EDS(Oxford INCA 400)

- Atomic force microscope (AFM) Agilent 5500

- Atomic force microscope (AFM) Veeco Na-noscope V/Multimode

- Systems for electrochemical, impedance, mi-croimpedance and electrical measurements

zlahka (hitro) raztopil, ko smo delce potopiliv testno raztopino. Pripravljeni kompoziti bilahko bili zanimivi za uporabo v diagnostiki.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Iskra TELA d.d., PE Baterije Zmaj, [entvid pri

Sti~ni, optimizacija baterijskih elektrod(neposredna pogodba);

- LEK d.d., Ljubljana, priprava kompozitov skontroliranim spro{~anjem u~inkovin;

- JUB, d.o.o., sodelovanje v okviru raziskoval-nega aplikativnega projekta;

- Cinkarna Celje, razvoj materialov na osnovititanovega oksida (neposredna pogodba);

- Iskra Evtoelektrika, d.d. raziskave izbranihkomponent elektromotorja (neposrednapogodba);

- HELIOS Domàle d.d., okolju prijazni prema-zi (neposredna pogodba).

MEDNARODNO SODELOVANJE- ALISTORE, mreà odli~nosti v 6. okvirnem

programu EU – pretvorba v Evropski razisko-valni in{titut ALISTORE-ERI (januar 2009).Robert Dominko je postal vodja Tematskeskupine »Nanopositives«, ki razvija nove ka-todne materiale za litijeve ionske baterije(vklju~enih 8 evropskih laboratorijev). MiranGaber{~ek je vodja Tematske skupine »Theo-ry«, ki razvija transportne in strukturne bat-erijske modele ter vklju~uje 10 evropskih lab-oratorijev.

- ERANET – A Swedish-Slovenian Nano-BatteryNetwork (akronim SVEN-SLO-BATT).

- Nanoscale Functionalities for Targeted Deliv-ery of Biopharmaceutics (FP6-2004-NMP-NI-4) - NANO(BIOPHARMACEUTICS, Integriraniprojekt (Ips) znotraj 6. evropskega okvirnegaprograma.

- CEA bilateralni projekt med KI in CEA Greno-ble, Francija (oktober 2009 - september 2011)(odgovorna nosilca Robert Dominko in Se-bastien Patoux).

134


- Bilateralni projekt med Slovenijo in ê{ko:Ionske teko~ine za litijeve baterije (nosilec:Robert Dominko).

POMEMBNI IN[TRUMENTI IN OPREMA- Vrsti~ni elektronski mikroskop na poljsko

emisijo Karl Zeiss Supra 35 VP, opremljen zanalizatorjem EDS (Oxford INCA 400)

- Mikroskop na atomsko silo (AFM) Agilent5500

- Mikroskop na atomsko silo (AFM) Veeco Na-noscope V/Multimode

- Sistemi za elektrokemijske, impedan~ne,mikroimpedan~ne in elektri~ne meritve(EG&G Model 283, Solartron SI 1260, ECI1286, FRA 1250, HP 4284 LCR meter, KarlSüss, Keithley 237)

- 2 Komori Braun za delo v atmosferi z vlagopod 1ppm in vsebnostjo kisika pod 5ppm

- Polielektrolitski titrator (Metrohm, 736 GPTitrino) z detektorjem strujnega toka(Muetek, PCD 03)

IZOBRA@EVANJE IN OBISKI / GOSTOVANJATuji raziskovalci na KI:- Gostovanje treh tujih {tudentov MESC Mas-

ter course (Erasmus Mundus programa) -Materials for energy storage and Conversion(http://www.u-picardie.fr/mundus_MESC/):

Jean-Marcel Ateba MBA (februar – avgust2009)

Candela Vidal-Abraca Garrido (februar – julij2009)

Jeremy Come (februar – julij 2009)

- Dr. Karim Zaghib, HydroQuebec, Kanada (jan-uar).

- Prof. dr. Christan Masquelier, Universite dePicardie Jules Verne, Amiens, Francija (feb-ruar 2009, en teden).

- Prof. dr. Michel Armand Universite dePicardie Jules Verne, Amiens, Francija (marec2009, tri dni).

- Jakub Reiter (20. – 26. april ter 19. – 29. av-

(EG&G Model 283, Solartron SI 1260, ECI1286, FRA 1250, HP 4284 LCR meter, KarlSüss, Keithley 237)

- 2 Braun dry boxes (humidity < 1ppm, oxy-gen < 5ppm)

EDUCATION AND IMPORTANT VISITSForeign researchers at KI:- Three guest students prepared their M. Sc.

Theses in the Laboratory.

Jean-Marcel Ateba MBA (February – August2009)

Candela Vidal-Abraca Garrido (February – July2009)

Jeremy Come (February – July 2009)

The M.Sc. Theses were part of the »Materialsfor energy storage and Conversion – MESC«Master course (Erasmus Mundus pro-gramme), see http://www.u-picardie.fr/mundus_MESC/.

- Dr. Karim Zaghib, HydroQuebec, Canada (Jan-uary)

- Prof. Dr. Christan Masquelier, Universite dePicardie Jules Verne, Amiens, France (febru-ar 2009, one week).

- Prof. Michel Armand, Universite de Picar-die Jules Verne, Amiens, France (March2009, two days).

- Jakub Reiter (20. – 26. April and 19. – 29.August 2009) and Martina Nadherna (21.July – 29. August 2009) (both from the Insti-tute of Inorganic Chemistry of the ASCR,Prague).

In the frame of SLONANO 2010 (co-organizedby R. Dominko) the Laboratory was visited by:- Prof. Dr. Doron Aurbach, Bar Ilan University,

Israel

- Prof. Dr. Mogens Mogensen, Risoe Institute,Roskilde, Denmark

- Prof. Dr. Clare Grey, Stony Brook University,New York, NY USA (and Cambridge Universi-ty, UK)

135


gust 2009) in Martina Nadherna (21. julij –29. avgust 2009) (oba Institute of InorganicChemistry of the ASCR, Praga) v okviru bilat-eralnega projekta s ê{ko.

V okviru konference SLONANO 2010 (soorga-nizator R. Dominko) so Laboratorij L10 obiskali:- Prof. dr. Doron Aurbach, Bar Ilan University,

Izrael

- Prof. dr. Mogens Mogensen, Risoe Institute,Roskilde, Danska

- Prof. dr. Clare Grey, Stony Brook University,New York, NY USA in Cambridge University,UK

- Prof. dr. Nenad Markovic Argonne NationalLaboratory, Chicago, IL, ZDA.

Obiski na tujem:- Robert Dominko:

Obisk tovarne Varta, Ellwangen, Nem~ija

CEA, Grenoble, Francija

Gostujo~i assistant profesor na Universite dePicardie Jules Verne, Amiens, Francija (01.11.2009 do 31.07 2010).

- Mirjana Kuezma

Raziskovalno delo v okviru doktorskega {tud-ija na Univerzi v Uppsali, [vedska (5 mese-cev).

- Miran Gaber{~ek:

Obisk in predavanje na Univerzi v Uppsali,[vedska (marec 2009).

[est sestankov v okviru mreè ALISTORE (Par-iz, Toulouse, Marseille, Amiens) (Dominko,Gaber{~ek). Trije obiski sinhrotrona v Nem~iji.

Habilitacija:- Dr. Dominko je bil na Fakulteti za kemijo in

kemijsko tehnologijo, Univerza v Ljubljani,imenovan za znanstvenega sodelavca.

Mentorstvo:Mentor pri diplomskih delih- MAROLT, Tina. Razvoj samo~istilnega fasad-

nega premaza : diplomsko delo. Ljubljana:¢T. Marolt¥, 2009. 41 f., ilustr. ¢COBISS.SI-ID30523141¥(Mentor: Miran Gaber{~ek)

- Prof. Dr. Nenad Markovic, Argonne NationalLaboratory, Chicago, IL, USA

Visits of foreign Institutes and Universities:- Robert Dominko:

Varta Battery Company, Ellwangen, Germa-ny

CEA, Grenoble, France

Guest assistant profesor a Universite de Picar-die Jules Verne, Amiens, France (01.11.2009 to 31.07 2010)

- Mirjana Kuezma

Ph. D. research works at the Uppsala Univer-sity, Sweden (5 months).

- Miran Gaber{~ek:

Visit and lecture at the Uppsala University,Sweden (March 2009).

Habilitation:- Dr. Dominko was appointed scientific asso-

ciate of the Faculty for Chemistry and Chem-ical Technology, University of Ljubljana.

Mentorship:Mentor of Diploma Thesis- MAROLT, Tina. Razvoj samo~istilnega fasad-

nega premaza : diplomsko delo. Ljubljana:¢T. Marolt¥, 2009. (Mentor: Miran Gaber{~ek).¢COBISS.SI-ID 30523141¥ (Mentor: MiranGaber{~ek)

- PIVKO, Maja. Vpliv morfologije in velikostidelcev na elektrokemijske lastnosti litij èle-zo silikatnega katodnega materiala : diplom-sko delo. Ljubljana: ¢M. Pivko¥, 2009.¢COBISS.SI-ID 30205445¥ (Mentor: MiranGaber{~ek)

Co-Mentor of Diploma Thesis

- LALJEK, Slavko. Sinteza in karakterizacijanovih elektrokatalizatorjev na podlagi bina-rnih zlitin s platino : diplomsko delo. Ljublja-na: ¢S. Laljek¥, 2009. (Mentor: MiranGaber{~ek).

- SABOTI, Denis. Vpliv polimorfne oblike inmedfaznega kontakta na u~inkovitost obla-ganja klaritromicina S SiO

2 = The influence

136


- PIVKO, Maja. Vpliv morfologije in velikostidelcev na elektrokemijske lastnosti litij èle-zo silikatnega katodnega materiala : diplom-sko delo. Ljubljana: ¢M. Pivko¥, 2009. 58 f.,ilustr. ¢COBISS.SI-ID 30205445¥ (Mentor:Miran Gaber{~ek)

Komentor pri diplomskih delih

- LALJEK, Slavko. Sinteza in karakterizacijanovih elektrokatalizatorjev na podlagi bina-rnih zlitin s platino : diplomsko delo. Ljublja-na: ¢S. Laljek¥, 2009. (Komentor: MiranGaber{~ek).

- SABOTI, Denis. Vpliv polimorfne oblike inmedfaznega kontakta na u~inkovitost obla-ganja klaritromicina S SiO2 = The influenceof polymorphism and interfacial contact onthe efficiency of coating clarithromycine withSiO2 : diplomska naloga, (Diplomske naloge).Ljubljana: ¢D. Saboti¥, 2009. (Komentor: Mi-ran Gaber{~ek).

- NADRAH, Peter. Priprava silikatnih nanodel-cev z vgrajenim rodaminom 6G za vezavomodelnih proteinov = Preparation of silicananoparticles with incorporated rhodamine6G for binding of model proteins : diplom-ska naloga, (Diplomske naloge). Ljubljana: ¢P.Nadrah¥, 2009. (Komentor: Marjan Bele).

Mentor pri magistrskih delih

- COME, Jérémy. LiMn2O

4 composites for high-

er power Li-ion batteries : ¢master thesis¥.¢S.l.: J. Come¥, 2009. 50 f., ilustr. ¢COBISS.SI-ID 4222234¥, Mentor: Robert Dominko.

- VIDAL-ABARCA GARRIDO, Candela. Structur-al and electrochemical characterisation oflithiated vanadium titanates “Li

xVTiO

4” : ¢mas-

ter thesis¥. ¢S.l.: C. Vidal-Abarca Garrido¥,2009. 50 f., ilustr. ¢COBISS.SI-ID 4221978¥,Mentor: Robert Dominko.

- ATEBA MBA, Jean-Marcel. Electrochemicalperformances of interphases in LiCoO

2 com-

posite : ¢master thesis]. ¢S.l.: J.-M. AtebaMba¥, 2009. 56 f., ilustr. ¢COBISS.SI-ID4222490¥, Mentor: Miran Gaber{~ek.

of polymorphism and interfacial contact onthe efficiency of coating clarithromycine withSiO2 : diplomska naloga, (Diplomske naloge).Ljubljana: ¢D. Saboti¥, 2009. (Mentor: MiranGaber{~ek).

Mentor of Master Thesis- COME, Jérémy. LiMn

2O

4 composites for high-

er power Li-ion batteries : ¢master thesis¥. ¢J.Come¥, 2009. 50 f., ilustr. ¢COBISS.SI-ID4222234¥, Mentor: Robert Dominko.

- VIDAL-ABARCA GARRIDO, Candela. Structur-al and electrochemical characterisation oflithiated vanadium titanates “Li

xVTiO

4” : ¢mas-

ter thesis¥. ¢C. Vidal-Abarca Garrido¥, 2009.50 f., ilustr.¢COBISS.SI-ID 4221978¥, Mentor:Robert Dominko.

- ATEBA MBA, Jean-Marcel. Electrochemicalperformances of interphases in LiCoO

2 com-

posite : ¢master thesis]. ¢J.-M. Ateba Mba¥,2009. 56 f., ilustr. ¢COBISS.SI-ID 4222490¥,Mentor: Miran Gaber{~ek.

The project “Centre of Excellence Low-carbonTechnologies (Nizkooglji~ne tehnologije)” pre-pared and headed by Miran Gaber{~ek wasgranted 9.989.739 EUR for the period 2009-2013. The Centre consists of 22 partners ofwhich 12 are academic laboratories (located atthe National Institute of Chemistry (NIC), Insti-tute Joèf Stefan and two Universities, Univer-sity of Ljubljana and Nova Gorica), while 9 part-ners (Cinkarna, Domel, INEA, Iskra Tela, Mebius,Silkem, Petrol, TE[, HSE and RCVT) are Slovenecompanies working in the fields of new energytechnologies. The core activities of the Centreare new materials for solar, lithium and hydro-gen technologies that are to replace the cur-rent technologies based on the fossil fuels.

137


Vodja Laboratorija Miran Gaber{~ek je uspe{nokandidiral na Javnem razpisu za razvoj centrovodli~nosti. V Center odli~nosti Nizkooglji~netehnologije je poleg laboratorija vklju~enih {e 5drugih laboratorijev s KI, Fakulteta za kemijo inkemijsko tehnologijo (Univerza v Ljubljani),Fakulteta za strojni{tvo (Univerza v Ljubljani),Fakulteta v Novi Gorici, Institut Joèf Stefan in10 industrijskih partnerjev: Cinkarna Celje,Domel, INEA, Iskra Tela, Mebius, Silkem, Petrol,TE[, HSE in RCVT.Osrednja tematika Centra je razvoj materialovza solarne, litijeve in vodikove tehnologije, kinaj bi s~asoma nadomestile obstoje~e tehno-logije na osnovi fosilnih goriv. Skupna vi{inapridobljenih sredstev je 9.989.739 EUR, celotnavrednost programa pa 10.056.933 EUR.

138


139

Laboratorij za biosintezo in biotransformacije Laboratory for Biosynthesis and Biotransformation

L11Laboratorij za biosintezo inbiotransformacije

Laboratory for Biosynthesis andBiotransformation

VODJA / HEADprof. dr. Radovan Komel

RAZISKOVALCI / RESEARCHERSdr. Marija Anùr-Lasnik (LEK)dr. Apolonija Bedina ZavecMaja Capuderdr. Simon Casermandr. Vladimira Gaberc-Porekar[pela Jalendr. Branka Koro{ecdr. Nada Kra{evecdr. Ana Lenassi ZupanMaja Maru{i~mag. Tatjana Milunovi}dr. Mateja Novak [tagojdr. [pela PeternelBarbara Podobnik (LEK)dr. Marjetka Podobnikdr. Katja Reboljmag. Vanja Smilovi}

MLADI RAZISKOVALCI /YOUNG RESEARCHERSUr{ka DermolPetra Dra{kovi~Gorazd HribarLjerka LahMatja` Vogelsang

TEHNI^NO OSEBJE / TECHNICAL STAFFAna-Marija JesenkoJelka Lenar~i~Tea Tom{i~

140

Laboratorij za biosintezo in biotransformacijeLaboratory for Biosynthesis and Biotransformation

PODRO^JA DEJAVNOSTI- Preu~evanje metod za pridobivanje sodobnih

biofarmacevtikov - rekombinantnih citokinovin njihovih modificiranih oblik.

- Celi~na biologija kvasovke S. cerevisiae.

- Biotehnologija niìh evkariontov (nitaste glivein kvasovke).

- Citokromi P450 nitastih gliv, kot potencialnetar~e za diagnostiko in razvoj antimikotikov.

- Strukturne in funkcijske raziskave molekul, kisodelujejo pri celi~nem signaliziranju.

- Funkcijska genomika.

BIBLIOGRAFIJA17 izvirnih znanstvenih ~lankov3 pregledni znanstveni ~lanki1 strokovni ~lanek25 objavljenih povzetkov znanstvenih

prispevkov na konferencah1 patentna prijava1 patent1 prispevek na konferenci brez natisa2 diplomi7 doktoratov2 uredni{tvi revij

RESEARCH ACTIVITIES- Investigation of approaches to biotechnologi-

cal production of modern biopharmaceu-ticals: recombinant cytokines, and their modi-fication.

- Cell biology of yeast Saccharomyces cere-

visiae.

- Biotechnology of lower eukaryotes (filamen-tous fungi and yeasts).

- Cytochromes P450 of filamentous fungi aspotential targets for diagnostics and antifun-gals.

- Structural and functional studies of cellsignaling.

- Functional genomics.

BIBLIOGRAPHY17 Original Scientific Articles3 Review Articles1 Professional Article25 Published Scientific Conference Contribu-

tion Abstracts1 Patent Application1 Patent1 Unpublished Conference Contribution

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2 Undergraduate Theses7 Doctoral Dissertations2 Journal Editorships

IMPORTANT ACHIEVEMENTS IN 2009- Development of advanced biopharma-

ceuticals: Research and development of ad-vanced biopharmaceuticals are the maintopic of one international and two Slovenianresearch projects, and represent the core ofcollaboration with pharmaceutical companyLek d.d., a Sandoz company. In these projects,we are using various model proteins with ac-tual or potential pharmaceutical applicabil-ity, with a common idea to redesignpharmacologically active protein moleculesinto forms with optimized drug properties,either regarding stability and storage prop-erties or preferentially to obtain more patientfriendly new-generation biopharmaceuticals.In the project entitled “Novel approaches toformation of TNF-alpha nanoparticles: impli-cations for advanced therapies” we study self-assembly capabilities of the tumor necrosisfactor alpha, based on coordinative bond-ing. Such nanoparticles consisting predomi-nantly of protein molecules have an advan-tage of spontaneously releasing individualprotein molecules upon change in the envi-

SLIKA 1:

Model intestinalne bariere; Caco-2 celice, gojene v

sistemu “trans-well” so namenjene dolo~anju

permeabilnosti biofarmacevtskih molekul (levo).

Desno: opazovanje celi~nega monosloja s konfokalno

mikroskopijo.

FIGURE 1:

Model of intestinal barriere: Caco-2 cells cultivated

in “trans-well” system for studying permeability of

biopharmaceuticals (left). Right: observation of cel-

lular monolayer with confocal microscopy.

GLAVNI DOSE@KI V LETU 2009- Razvoj naprednih biolo{kih zdravil: Raziskave

za razvoj naprednih biolo{kih zdravil potekajov sklopu dveh slovenskih in enega medna-rodnega projekta, predstavljajo pa tudi jedrosodelovanja s farmacevtsko dru`bo Lek d.d.,~lanico skupine Sandoz. Modelni proteini zapotencialno ali dejansko farmacevtskouporabo so v teh projektih sicer razli~ni,skupna nit pa so prizadevanja za preobli-kovanje proteinskih molekul s farmakolo{kimdelovanjem v oblike, ki bi imele lastnostiizbolj{anih zdravil, in sicer glede stabilnostiali na~ina hranjenja, predvsem pa naj bi bilenove generacije proteinskih zdravil prijaznej{edo bolnika. V projektu »Razvoj novih obliknanodelcev TNF-alfa za uporabo v terapiji«preu~ujemo sposobnost samozdruèvanjaanalogov dejavnika tumorske nekroze alfa naosnovi koordinativnih vezi v nanodelce, kiomogo~ajo, ob spremembi razmer v njiho-vem okolju, spontano spro{~anje proteinskihmolekul. V sklopu evropskega projekta»Nanobiofarmacevtiki – nanostrukturiraneoblike za ciljano dostavo biolo{kih zdravil«smo uporabili enak princip tudi za tvorbonanodelcev iz primerno oblikovanih peptidov,za katere so na{i nizozemski partnerji namodelu in vitro dokazali sposobnost preha-

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ronment. In the integrated EU project“NanoBiopharmaceutics - Nanoscale Functi-onalities for Targeted Drug Delivery ofBiopharmaceutics” the same principle wasused to form nanoparticles from speciallydesigned peptides, for which our Dutch part-ners confirmed capability of crossing theblood-brain barrier (using an in vitro model).Within the project entitled “RecombinantOral Vaccine against Avian Influenza” thenatural protein nanoparticels with a highcontent of viral protein hemagglutinin H5were prepared using intracellular yeast andbacterial expression (peroxisomes of themethylotrophic yeast Pichia pastoris and in-clusion bodies of Escherichia coli). For in vivo

testing the yeast cells were permeabilized andthe inclusion bodies isolated, and both forms

SLIKA 2:

Kristalna struktura homodimera Rv08051–318 (Podob-

nik et al., 2009, JBC 284, 32846-57). Metalo-

fosfoesterazna kataliti~na domena je obarvana svetlo

sivo (protomer na levi) oziroma temno sivo (protomer

na desni). Za Rv0805 zna~ilni strukturni elementi so

obarvani oran`no (povezani s kataliti~no domeno

temno sive barve) oziroma zeleno (povezani s

kataliti~no domeno svetlo sive barve). Kovinski ioni v

aktivnem mestu so prikazani kot kroglice: Fe3+, svetlo

modra; Mn2+, vijoli~na.

FIGURE 2:

Crystal structure of the Rv08051–318 homodimer

(Podobnik et al., 2009, JBC 284, 32846-57). The

metallophosphoesterase catalytic core is colored light

gray (left-side protomer) or dark gray (right-side

protomer). Rv0805-unique structural elements are

colored orange (attached to the dark gray catalytic

core) or green (attached to the light gray catalytic

core). Active site metals ions are shown as spheres:

Fe3+, cyan; Mn2+, magenta.

janja mo`gansko-ìlne bariere. V projektu”Rekombinantno cepivo proti aviarni influenciza peroralno uporabo” pa smo pripravilinaravne proteinske nanodelce z visokimdeleèm virusnega proteina hemaglutininaH5, in sicer z znotrajceli~nim izraànjem vmetilotrofni kvasovki Pichia pastoris (vperoksisomih) in bakteriji Escherichia coli (vobliki inkluzijskih telesc). Za preizkusperoralne oblike cepljenja smo kvasne celicepermeabilizirali, iz bakterijskih celic pa izoliraliinkluzijska telesca in obe obliki za{~itili zoblikovanjem alginatnih kroglic. Po peroralniaplikaciji pi{~ancem smo pri obeh vrstahpripravkov v krvi poskusnih ìvali dokazalivisok titer protiteles proti proteinu H5.Raziskave, ki potekajo v sodelovanju sfarmacevtsko industrijo, so namenjene

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protected via formation of alginate particles.After oral application to chickens for bothtypes of preparations in the sera of the test-ing animals high titers of anti-H5 antibodieswere found. Studies performed under thecontract with pharmaceutical industry havebeen focused on redesign and derivatizationof various pharmaceutical proteins as well ason testing of the new forms for the ability tocross the intestinal epithelium using a Caco-2 monolayer in vitro model. In collaborationwith industry a new cell line stably express-ing the membrane tumor necrosis factor al-pha was also developed that enables biologi-cal testing of pharmaceutical ingredients withanti-TNF-alpha activity.

- Research on cyclic nucleotide mediated cellsignaling in mycobacteria: Mycobacterium

tuberculosis utilizes many mechanisms toestablish itself within the host macrophage,and bacterially derived cyclic AMP (cAMP) isimportant in modulating the host cellularresponse. Although the genome of M. tu-

berculosis is endowed with a number ofmammalian-like adenylyl cyclases which syn-thesize cAMP, only a single cAMP phosphodi-esterase has been identified, encoded by thegene Rv0805, that can decrease levels ofcAMP produced by the bacterium. Interest-ingly, orthologs of Rv0805 are present onlyin the genomes of slowly growing and patho-genic mycobacteria. Rv0805 enzyme hasbeen extensively studied in our group in col-laboration with the group of Prof. Viswes-wariah from Indian Institute of Science,Bangalore. In 2009 we published the crystalstructure of the full-length. This is ahomodimeric protein, which core catalyticdomains adopt a metallophosphoesterase-fold, and the C-terminal region of oneprotomer of the dimer builds the active siteof the neighbor protomer and thus contrib-utes to multiple substrate utilization. Further-more, our data show that localization ofRv0805 to the cell wall is dependent on its Cterminus, and expression of either wild type

preoblikovanju oziroma derivatizaciji neka-terih farmacevtskih proteinov in testiranjusposobnosti njihovih novih oblik za prehajanjeprebavnega epitelija v razmerah in vitro namodelu enosloja celic Caco-2. V sklopu delapo neposredni pogodbi za industrijo smorazvili tudi novo celi~no linijo, ki na celi~nipovr{ini stabilno izraà membransko oblikodejavnika tumorske nekroze alfa in jeuporabna za biolo{ko testiranje farmacevtskihu~inkovin, ki so namenjene inhibiciji TNF-alfa.

- Raziskave celi~nega signaliziranja v miko-bakterijah, kjer sodelujejo cikli~ni nukleotidikot sekundarni obve{~evalci: Patogenabakterija Mycobacterium tuberculosis

uporablja veliko razli~nih mehanizmov, ki jiomogo~ajo preìvetje v makrofagih gosti-teljev. Znano je, da cikli~ni AMP (cAMP), kiga sintetizira ta bakterija, vpliva na urav-navanje gostiteljevega odgovora na celi~niravni. ̂ eprav je genom M. tuberculosis bogats {tevilnimi geni, ki zapisujejo sesalskimencimom podobne adenilat ciklaze, kisintetizirajo cAMP, pa je do sedaj znana samoena cAMP fosfodiesteraza, produkt genaRv0805, ki je sposobna zniàti ravenbakterijskega cAMP. Zanimivo je, da soortologi Rv0805 prisotni samo v genomihpo~asi rasto~ih in patogenih mikobakterij.Fosfodiesterazo Rv0805 podrobno razis-kujemo v na{em laboratoriju v sodelovanju ssodelavci iz Indije (prof. Visweswariah, IndianInstitute of Science, Bangalore). V letu 2009smo objavili ~lanek s kristalno strukturocelotne dolìne encima Rv0805. ProteinRv0805 je homodimer in osrednja kataliti~nadomena ima tipi~no metalofosfoesteraznozvitje, medtem ko C-terminalna domenaenega protomera v dimeru vpliva na zgradboaktivnega mesta molekule sosednjegamonomera in s tem tudi na zmo`nostuporabe razli~nih substratov. Zelo zanimivoje tudi na{e odkritje, da je v bakterijski celiciRv0805 lokaliziran ob celi~ni steni, in za tastik je tudi odgovorna C-terminalna domena.Pokazali smo tudi, da izraànje divjega tipa

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or mutationally inactivated Rv0805 in M.

smegmatis alters cell permeability to hydro-phobic cytotoxic compounds. Rv0805 maytherefore play a key role in the pathogenicityof mycobacteria, not only by hydrolyzingbacterial cAMP, but also by moonlighting asa protein that can alter cell wall functioning.In addition to Rv0805, our group also stud-ies, at a structural and functional level,Rv0805 orthologs in eukaryotes, as well asother cAMP-binding proteins unique to my-cobacteria.

- Cytochromes P450 in host – fungal patho-gen interaction: Studies of P450 mono-oxygenase complexes in filamentous fungi areaimed at elucidating the metabolism of fun-gitoxic compounds and discovery of novelantifungal drug targets. In 2009, we havefocused on the characterization of cyto-chrome P450 reconstitution systems (RS) offungal P450s and their redox partners in vitro

and in vivo. In vitro characterization encom-passes HPLC analysis and a spectroflouri-metric assay of P450 activity. The combina-tion of both methods has shown putativedifferential bioconversions of P450s, recon-stituted with different redox partners. Further,the assay has been successfully implementedin screening larger arrays of potentialsubstrates for orphan fungal cytochromesP450. In vivo yeast complementation studieswith P450 RSs grown on inhibitor-supple-mented media corroborate results of in vitro

tests. In addition, we have initiated crystalli-zation experiments for CYP53A15, a poten-tial novel drug target in fungi. Studies of host-fungal pathogen interactions are furtheraimed at Cochliobolus lunatus transcriptomesequencing. mRNA samples, isolated fromthe fungus grown on host defense meta-bolites, will be sent for sequencing with nextgeneration technologies.

- Functional genomics in cancer research: Inthe research of functional impact of muta-tions found in DNA mismatch repair genes,

ali encimsko neaktivne mutante Rv0805 vbakteriji M. smegmatis spremeni celi~noprepustnost za hidrofobne citotoksi~nemolekule. To odkritje nakazuje, da Rv0805lahko igra klju~no vlogo v patogenostimikobakterij, ne samo preko hidrolize cAMP,temve~ tudi kot protein, ki lahko vpliva nafunkcionalnost celi~ne stene. Poleg raziskavna mikobakterijski fosfodiesterazi, v na{iskupini tudi preu~ujemo, na strukturni infunkcijski ravni, njene evkariontske ortologe,pa tudi druge posebne mikobakterijskeproteine, katerih delovanje je pogojeno sprisotnostjo cAMP.

- Citokromi P450 v interakciji gostitelj - glivnipatogen: Raziskave P450 monooksigenaznihkompleksov pri nitastih glivah so usmerjenek osvetlitvi metabolizma glivi toksi~nih spojinin iskanju potencialnih tar~ za nova proti-glivna sredstva. V letu 2009 smo se osredo-to~ili na karakterizacijo rekonstitucijskihsistemov (RS) glivnih citokromov P450 innjihovih redoks partnerjev in vitro in in vivo.Karakterizacija in vitro je vklju~evala HPLCanalize in spektrofotometri~no merjenjeaktivnosti P450. Kombinacija obeh metod jepokazala domnevno razliko pri pretvorbisubstratov citokroma P450 v RS z razli~nimiredoks partnerji. Omenjeni test smo uspe{nouporabili tudi za dolo~anje velikega {tevilapotencialnih substratov glivnih citokromovP450 z neznano funkcijo. [tudije kom-plementacije kvasovk in vivo s P450 RS,nacepljene na medij, dopolnjen z inhibitorji,podpirajo rezultate poskusov in vitro. Polegtega smo za~eli s poskusi kristalizacijeCYP53A15, ki je morebitna tar~a novihprotiglivnih zdravil. [tudije interakcije medgostiteljem in glivnim patogenom so usmer-jene k dolo~anju zaporedja transkriptomaglive Cochliobolus lunatus. Vzorce mRNA,izolirane iz glive, vzgojene na mediju, ki smomu dodali obrambne metabolite gostitelja,bomo poslali na dolo~anje zaporedja stehnologijami naslednje generacije.

145


in vivo yeast-based approach was developedand assessed with a series of mutations foundin CRC and GC patients. Results of the testcorrelated well with clinical data and with insilico predictions and the described modelwas thus shown to be useful for functionalcharacterization of MLH1 variants in cancerpatients found throughout the entire cod-ing region of the gene. Paper published inBMC Cancer one month after publication gotthe status of ‘frequently visited on-line arti-cle’.

- Flow citometry and cell sorting: In collabora-tion with industrial partner Lek Pharmaceu-ticals d.d., a Sandoz company, we have de-veloped a fast and accurate flow cytometricmethod to measure the neutrophils concen-tration in rat blood. Determination of pro-portion of neutrophils in the rat peripheralblood is important in pharmaceutical indus-try and is very useful for evaluating newdrugs.

FIGURE 3:

Docking of small compounds (potential antifungal

inhibitors) in the CYP53A15 model, with FlexX 3.1

(BioSolveIT GmbH) software: the best-fitting com-

pound (purple) in the active site of CYP53A15.

SLIKA 3:

Sidranje majhnih molekul (potencialnih protiglivnih

inhibitorjev) v model CYP53A15 s programom FlexX

3.1 (BioSolveIT GmbH). Najbolje ume{~ena spojina

(vijoli~no) v aktivnem mestu CYP53A15.

- Funkcijska genomika v raziskavah onko-geneze: V okviru raziskave funkcijskegapomena mutacij v genih popravljanjaneujemanj v DNA smo razvili na kvasnihcelicah osnovan in vivo sistem in ga preizkusiliza ovrednotenje niza mutacij pri bolnikih zrakom prebavil. Dobljeni rezultati so bili vkorelaciji s klini~nimi podatki kot tudi in silico

predvidevanji in so potrdili uporabnostmetode za funkcijsko karakterizacijo genet-skih ina~ic hMLH1, ugotovljenih pri bolnikihz rakom v celotnem obsegu omenjenegagena. Objava v mednarodni reviji BMC Can-cer je è po enem mesecu dobila status naspletni strani “visoko obiskovanega ~lanka”.

Teko~inska citometrija in sortiranje celic: Vsodelovanju z industrijskim partnerjem Lekd.d., ~lanom skupine Sandoz, smo razvili hitroin natan~no metodo na preto~nem citometruza merjenje koncentracije nevtrofilcev v krvipodgan. Dolo~anje deleà nevtrofilcev v krvipodgan je pomembno in zelo uporabno prirazvoju novih zdravil v farmacevtski industriji.

146


In collaboration with Veterinary Faculty ULwe generated and functionally characterizeda transfected cell line expressing both NK1-Rand pEYFP-actin. Flow cytometry sorting wasperformed in order to sort out the cells withspecific characteristics from population.

In collaboration with the group from Labo-ratory of Clinical Biophysics, Faculty of Medi-cine, we studied microvesicles. Microvesiclespinched off the cell membrane, can be con-sidered extracellular organelles which medi-ate interactions between distal cells. Micro-vesicles play an important role in differentpathological conditions such as autoimmunedisease, cardiovascular disorders and cancer.Our main objective was to develop a usefulmethod for assessing concentrations ofmicrovesicles isolated from body fluids, tostudy correlations with different diseases.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- Laboratory L11 has been successfully collabo-

rating with Lek Pharmaceuticals d.d (a SandozCompany) for many years, mainly withBiopharmaceutical Operations unit, Menge{.In 2008/09 the collaboration was extendedto an additional project with the Lek Devel-opment Centre.

- Department for Biosynthesis and Biotransfor-mation (L11) is a part of the interinstitutionalresearch programme group P1-0104 »Func-tional genomics and biotechnology forhealth«, in which Medical Centre for Molecu-lar Biology (MCMB) of the Faculty of Medi-cine of the University of Ljubljana is the sec-ond constituent. Interinstitutional and inter-disciplinary nature of the group, constitutedof partners who contributed significantly tothe development of Slovenian molecular bi-ology, medical genetics and new biotechnol-ogy, is proving synergistic effects. Accordingto evaluation of scientific efficiency as meas-ured by Slovenian Research Agency, in 2009as well, the group was positioned among the

V sodelovanju z Veterinarsko fakulteto smonaredili in funkcijsko opredelili transfekcijskoceli~no linijo, ki izraà ozna~en receptor NK1-R in ozna~en aktin (pEYFP-actin). S pomo~joceli~nega sorterja smo na na{em in{titutuuspeli odlo~iti celice z iskanimi lastnostmi.

V sodelovanju s skupino iz Laboratorija zaklini~no biofiziko, Medicinska fakulteta, smoprou~evali mikrovezikle. Mikrovezikli nasta-nejo z odcepom od membrane celice in jihlahko obravnavamo kot izvenceli~ne organe-le, ki omogo~ajo interakcije med oddaljenimicelicami. Mikrovezikli imajo pomembno vlogopri avtoimunskih boleznih, kardiovaskularnihboleznih in raku. Na{e delo je usmerjeno vrazvoj metode za dolo~anje koncentracijemikroveziklov v telesnih teko~inah, ker naszanima primerjava koli~ine mikroveziklov prirazli~nih boleznih.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Laboratorij L11 è vrsto let zelo uspe{no

sodeluje s Farmacevtsko dru`bo Lek d.d. (~lanskupine Sandoz), zlasti z enoto Biofar-macevtika, v letih 2008/09 pa se je sode-lovanje raz{irilo {e na dodaten projekt, kipoteka v sodelovanju z Lekovim Razvojnimcentrom.

- Laboratorij za biosintezo in biotransformacije(L11) je sestavni del medinstitucionalneprogramske skupine P1-0104 »Funkcijskagenomika in biotehnologija za zdravje«,katere drugi partner je Medicinski center zamolekularno biologijo (MCMB) Medicinskefakultete Univerze v Ljubljani. Medis-titucionalnost in interdisciplinarnost pro-gramske skupine, ki jo sestavljata partnerja,ki sta pomembno prispevala k razvojuslovenske molekularne biologije, medicinskegenetike in nove biotehnologije, ima siner-gisti~en u~inek. Tudi v letu 2009 je bilaprogramska skupina pri ocenjevanju kvaliteteznanstveno-raziskovalnega dela s strani ARRS,v pogledu razmerja med kazalci uspe{nosti

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top life sciences research groups (fields bio-chemistry and molecular biology, biotech-nique, biomedicine).

- Starting on achievements of the precedingESRD Centre of Excellence »Biotechnologywith Pharmacy« in 2009 CoE BioMedPharm(Centre of Excellence Biomedicine and Phar-macy – from knowledge integration to mod-ern pharmaceuticals) was established. FormerCoE consortium of 18 partners (from Univer-sity, public research institutes, health-careinstitutions, S&M enterprises and Slovenianpharmaceutical industry) grew to 27 partnerresearch groups or institutions. Coordinat-ing institution is University of Ljubljana (Medi-cal Centre for Molecular Biology of the Fac-ulty of Medicine), whereas National Instituteof Chemistry (L11) is heading the third inte-grated programme package of the CoE (RRP3- Platform for development of new drug de-livery systems for complex pharmaceuticals).For further explanation see paragraph Cen-tre of Excellence BioMedPharm – Biomedi-cine and Pharmacy: through integration ofknowledge to modern medication.

INTERNATIONAL COLLABORATION- FW6-2004-NMP-NI-4; IP 026723-2 NANO-

BIOPHARMACEUTICS: Integrated FW6 Project“Nanotechnology-based Targeted Drug De-livery” (V. Gaberc-Porekar – project partner-ship; 2006 - 2010).

- ICGEB CSA (International Centre for GeneticEngineering and Biotechnology): R. Komel –member of Scientific Council ICGEB (CSA -Council of Scientific Advisers: http://www.icgeb.org/council-members.html; thirdmandate 2009 - 2011).

- EFB (European Federation of Biotechnology)Regional Branch Office for Slovenia is locatedat the National Institute of Chemistry (L11,dr. Vladka Gaberc-Porekar): http://www.efb-central.org/index.php/Main/C8

- Indian Institute of Science, Bangalore, Indija:collaboration with Prof. Sandhya Viswe-

in dodeljenimi sredstvi, uvr{~ena v sam vrhna podro~ju ved o ìvljenju (biokemija inmolekularna biologija, biotehnika, biome-dicina).

- Na osnovi dose`kov predhodnega Centraodli~nosti ESRR (Evropski strukturni skladi zaregionalni razvoj) “Biotehnologija s farma-cijo” smo v letu 2009 ustanovili Centerodli~nosti BioMedPharm (CO Biomedicina infarmacija: s povezovanjem znanja dosodobnih zdravil). Partnerstvo iz predhod-nega konzorcija (18 partnerjev iz univer-zitetnih ustanov, raziskovalnih in{titutov,zdravstvenih ustanov, S&M podjetij inslovenske farmacevtske industrije) se jeraz{irilo na 27 udeleèncev. Prijavitelj na razpisMVZT za centre odli~nosti je bila Univerza vLjubljani, Kemijski in{titut (L11) pa kot vodjaoz. koordinator PS3, tretjega programskegasklopa CO (Platforfma za formulacijokompleksnih u~inkovin in razvoj optimalnihdostavnih sistemov). Podrobnej{e pojasnilosledi v rubriki Center odli~nosti BioMedPharm- Biomedicina in farmacija: s povezovanjemznanja do sodobnih zdravil.

MEDNARODNO SODELOVANJE- FW6-2004-NMP-NI-4; IP 026723-2 NANO-

BIOPHARMACEUTICS: Integrated FW6 Project“Nanotechnology-based Targeted Drug De-livery” (V. Gaberc-Porekar - partnerstvo priprojektu; 2006 - 2010).

- ICGEB CSA (International Centre for GeneticEngineering and Biotechnology): R. Komel -~lan Znanstvenega sveta ICGEB (CSA – Coun-cil of Scientific Advisers: http://www.icgeb.org/council-members.html; izvolitev v tretjimandat, 2009-2011).

- EFB (Evropska federacija za biotehnologijo):laboratorij L11 je skupaj z laboratorijem L12zadolèn za vodenje regionalnega urada EFBza Slovenijo (Regional Branch Office, RBO)(L11, dr. Vladka Gaberc-Porekar): http://www.efb-central.org/index.php/Main/C8.

- Indian Institute of Science, Bangalore, Indija:

148


swariah; project “Cylcic nucleotide phos-phodiesterase from Mycobaterium tubercu-losis: structure and function” (Bilateral ProjectBI-IN/06-07-010; project leader Dr. M.Podobnik).

MAJOR EQUIPMENT- Laboratory for gene technology

- Laboratory for isolation, purification and char-acterization of (recombinant) proteins

- Laboratory for cell cultures

- Laboratory for microbiology

- Laboratory with bio-reactors

- Laboratory for nanobiotechnology

- Cryobank

Laboratories are equipped with modern instru-ments for realization of the projects mentionedabove. Below is the list of most important in-struments:- Flow cytometer with cell sorter (Beckman

Coulter)

- Confocal microscope Leica TCS SP5 (LeicaMicrosystems, with laser lines 405, 458, 476,488, 514, 543, 633)

- Fluorescence microscope with CD camera(Zeiss)

- Stereo microscope (Nikon)

- Fluorimeter (PTI)

- 2 UV/VIS spectrophotometers (Agilent,Hewlett-Packard)

- Chirascan CD Spectrometer (Applied Photo-physics, consortium)

- Dynamic Light Scattering Detector (DynaPro)

- ProExpress Imaging System for densitometricanalysis (Perkin Elmer)

- Isothermal Titration Calorimeter (MicroCal)

- 5 preparative HPLC systems for protein sepa-rations (Amersham Biosciences, Knauer)

- 2 Analytical HPLC systems (Waters, Knauer)

- 2 computer assisted laboratory bio-reactors(Applikon)

sodelovanje s prof. Sandhya S. Visweswariahna projektu “Fosfodiesteraza cikli~nihnukleotidov iz Mycobacterium tuberculosis:struktura in funkcija” (bilateralni projekt BI-IN/06-07-010, vodja dr. M. Podobnik).

POMEMBNI IN[TRUMENTI IN OPREMA- Laboratorij za gensko tehnologijo

- Laboratorij za izolacijo, ~i{~enje in karak-terizacijo (rekombinantnih) proteinov

- Laboratorij za celi~ne kulture

- Mikrobiolo{ki laboratorij

- Laboratorij z bioreaktorji

- Laboratorij za nanobiotehnologijo

- Kriobanka

Vsi omenjeni laboratoriji so ustrezno opremljeniza izvajanje navedenih projektov, kot pomem-bnej{o pa posebej navajamo naslednjo opremo:- Preto~ni citometer z mo`nostjo sortiranja

celic (Beckman Coulter)

- Konfokalni mikroskop Leica TCS SP5 (LeicaMicrosystems, z laserskimi linijami 405, 458,476, 488, 514, 543, 633)

- Fluorescen~ni mikroskop (Zeiss ) s sistemomza slikanje

- Stereo mikroskop (Nikon)

- Fluorimeter (PTI)

- 2 UV/VIS spektrofotometra (Agilent, Hewlett-Packard)

- CD spektrometer Chirascan (Applied Photo-physics, konzorcij)

- Dynamic Light Scattering Detector (DynaPro)

- ProExpress Imaging System za denzito-metri~no obdelavo (Perkin Elmer)

- Izotermalni titracijski kalorimeter (MicroCal,konzorcij)

- 5 preparativnih sistemov za kromatografskeseparacije proteinov (Amersham Biosciences,Knauer)

- 2 analitska HPLC sistema (Waters, Knauer)

- 2 ra~unalni{ko vodena laboratorijska biore-aktorja (Applikon)

149


- 3 sistemi za pripravo Milli-Q vode (Millipore)

- hladilne kapacitete +40C, -200C in –700C

- 4 stresalniki

- sklop aparatur za pomnoèvanje in sekven~noanalizo DNA

- sistem za dokumentacijo gelov (Chemi Doc,BIO-RAD)

- ultracentrifuga (Beckman L7-55)

IZOBRA@EVANJE IN OBISKI / GOSTOVANJAIzobraèvanje- Marca 2009 je bil prof. dr. Radovan Komel

izvoljen za ~lana Stalnega znanstvenegaodbora mednarodne letne {ole CBM zaosebno medicino. CBM, Konzorcij za biome-dicino, je vodilna italijanska raziskovalno-uslu`nostna dru`ba, ki predstavlja most medznanostjo in industrijo na podro~ju mole-kularne medicine oz. biomedicine. V sode-lovanju z AREA Science Park vsako letoorganizira mednarodne te~aje s podro~jamolekularne biologije in biomedicine, ki sejih udeleùjejo {tudenti (predvsem {tudentipodiplomci) iz vse Italije in tujine. Julija 2009je prof. Komel sodeloval pri organizaciji inizvedbi pete CBM letne {ole iz osebne medi-cine, z naslovom “Prehrana in zdravje”, ki jepotekala v znanstvenem parku AREA vPadri~ah pri Trstu.

- Vodja L11, prof. dr. Radovan Komel je sicerredni profesor za biokemijo in molekularnobiologijo na Medicinski fakulteti Univerze vLjubljani. Na dodiplomskem {tudiju medicinein dentalne medicine pou~uje temeljnipredmet Biokemija in tudi zelo dobro obiskanizbirni predmet Temelji genske tehnologije inmolekularne medicine. Na podiplomskem{tudiju sodeluje pri univerzitetnem dok-torskem programu Biomedicina, kjer koor-dinira Modul III (Funkcijska genomika inproteomika) obveznega temeljnega pred-meta Izbrane sodobne teme iz biokemije inmolekularne biologije, ob tem pa vodi tudive~ izbirnih predmetov.

- 3 systems for Milli-Q water (Millipore)

- Cooling and freezing capacities (+40C, -200Cand –700C)

- Gel documentation system (Chemi-Doc,BIORAD)

- Shakers and Incubators

- Set of instruments for PCR and DNA sequenceanalysis

- ultracentrifuge (Beckman L7-55)

EDUCATION AND IMPORTANT VISITSEducation- In March 2009 Professor Radovan Komel was

elected member of Permanent Scientific Com-mittee of the CBM’s International Personal-ized Medicine Summer School. Cluster of Bio-medicine - CBM is a leading Italian researchfacility and service company acting as a bridgebetween research and industry in the mo-lecular biomedicine. Annually it organizes, incollaboration with AREA Science Park, inter-national courses in the fields of molecular bi-ology and biomedicine, with the purpose ofattracting graduate students, in particularPhD students, from Italy and abroad, activein these subjects. In July 2009 ProfessorKomel contributed to organization and per-formance of the 5th CBM Personalized Medi-cine Summer School “Nutrition and Health”,at AREA Science Park, Padriciano, Trieste.

- Professor Radovan Komel is a Full Professorof biochemistry and molecular biology at theFaculty of Medicine of the University ofLjubljana. At the undergraduate study ofmedicine and dental medicine he is teachingbasic course Biochemistry and well visitedelective course Basic Concepts of Gene Tech-nology and Molecular Medicine. At the post-graduate study he is participating at the Uni-versity Doctoral Programme in Biomedicine,coordinating Module III (Functional Genomicsand Proteomics) of the obligatory course Se-lected Advanced Topics in Biochemistry andMolecular Biology, as well as several electivecourses.

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V letu 2009 so bile na KI zaklju~ene doktorskenaloge in na Univerzi v Ljubljani uspe{noobranjene naslednje disertacije:- LAH Ljerka: Evolucijski in biolo{ki vidiki

reduktaz citokromov P450 pri glivah:doktorska disertacija. Ljubljana: ¢L. Lah¥,2009. XIV, 94 str., ilustr., tabele. ¢COBISS.SI-ID 246737408¥ ¢mentor: R. Komel¥.

- SMILOVI] Vanja: Sproìtev celi~ne smrti prekoreceptorjev naddruìne dejavnika tumorskenekroze alfa: doktorska disertacija. Ljubljana:¢V. Smilovi}¥, 2009. XIV, 140 f., ilustr.¢COBISS.SI-ID 4152090¥ ¢mentor: R. Komel¥¢del. mentorica: V. Gaberc Porekar¥.

- KUSTERLE Mateja: Priprava in karakterizacijamestno specifi~nih pegiliranih konjugatovinterferona alfa-2b: doktorska disertacija.Ljubljana: ¢M. Kusterle¥, 2009. XIV, 75 f.,tabele, preglednice. ¢COBISS.SI-ID 2591857¥¢so-mentorica: V. Gaberc Porekar¥.

- DRA[KOVI^ Petra: Biokemijska in strukturnaanaliza kataliti~ne raznolikosti izoobliksesalske inozitol heksakisfosfatne kinaze:doktorska disertacija. Ljubljana: ¢P. Dra{kovi~¥,2009. XVII, 129 f., ¢13¥ f. pril., ilustr., tabele.¢COBISS.SI-ID 244652032¥ ¢mentorica: M.Podobnik¥.

- Hribar Gorazd: Nadzorovana agregacijaanalogov dejavnika tumorske nekroze alfa vproteinske nanostrukture: doktorska diser-tacija. Ljubljana: ¢G. Hribar¥, 2009. VII, 139f., ilustr., tabele. ¢COBISS.SI-ID 248819200¥¢mentor: R. Komel¥ ¢del. mentorica: V. GabercPorekar¥.

- Kastelic Damjana: Identifikacija ozna~evalcevin razvoj proteinskih bio~ipov za dolo~anjeproteoma in tipizacijo malignih tkiv: doktor-ska disertacija. Ljubljana / Orsay: ¢D. Kastelic¥,2009; 193 str. ¢COBISS.SI-ID 26362585¥¢mentorja: R. Komel in D. Pompon¥. *Medna-rodno doktorsko delo, izvedeno na Medicinskifakulteti v Ljubljani in na Univerzi Paris Sud vFranciji.

Na KI je bilo izvedeno tudi eno diplomsko delo:- NOVAK Metka: Izolacija in opredelitev

In 2009 at the NIC the following PhD workswere concluded and PhD theses successfullydefended at the University of Ljubljana:- LAH Ljerka: Evolutionary and biological as-

pects of fungal cytochrome P450 reductases(doctoral thesis). Ljubljana: ¢L. Lah¥, 2009. XIV,94 pp., ilustr., tables. ¢COBISS.SI-ID 24673-7408¥ ¢Mentor: R. Komel¥

- SMILOVI] Vanja: Induction of cell death viatumor necrosis factor receptor superfamily(doctoral thesis). Ljubljana: ¢V. Smilovi}¥,2009. XIV, 140 f., ilustr. ¢COBISS.SI-ID4152090¥ ¢Mentor: R. Komel¥ ¢Co-mentor: V.Gaberc Porekar¥

- KUSTERLE Mateja: Preparation and charac-terization of site specific pegylated conjugatesof interferon alfa-2b (doctoral thesis).Ljubljana: ¢M. Kusterle¥, 2009. XIV, 75 f., ta-bles. ¢COBISS.SI-ID 2591857¥ ¢Co-mentor: V.Gaberc Porekar¥

- DRA[KOVI^ Petra: Biochemical and structuralanalysis of the catalytic versatility of the mam-malian inositol hexakisphosphate kinaseisoforms (doctoral thesis). Ljubljana: ¢P.Dra{kovi~¥, 2009. XVII, 129 f., ¢13¥ f. app..,ilustr., tables. ¢COBISS.SI-ID 244652032¥¢Mentor: M. Podobnik¥

- Hribar Gorazd: Controlled aggregation oftumor necrosis factor alpha analogs into pro-tein nanostructures (doctoral thesis).Ljubljana: ¢G. Hribar¥, 2009. VII, 139 f., ilustr.,tables. ¢COBISS.SI-ID 248819200¥ ¢Mentor:R. Komel¥ ¢Co-mentor: V. Gaberc Porekar¥

- Kastelic Damjana: Identification of markersand development of protein biochips for char-acterization of proteome and typing of ma-lignant tissues: doctoral disertation (doctoralthesis). Ljubljana / Orsay: ¢D. Kastelic¥, 2009;193 p. ¢COBISS.SI-ID 26362585¥ ¢Mentors:R. Komel and D. Pompon¥. *International PhDwork, performed at the Faculty of MedicineUL, Slovenia, and Université Paris Sud, France.

In addition, at NIC the following graduate (di-ploma) works were performed:

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redukta citokromov P450 pri nitasti gliviCochliobolus lunatus: diplomsko delo. Ljublja-na: ¢M. Novak¥, 2009. 80 f., ilustr. ¢COBISS.SI-ID 30793989¥ ¢mentor: R. Komel¥ ¢del.mentorica: B. Podobnik¥.

- KASTELIC Sabina: Strukturna polimorfizma vgenu STK15 pri slovenskih bolnikih z rakomèlodca: diplomsko delo. Ljubljana: ¢S.Kastelic¥, 2009. 78 f., ilustr. ¢COBISS.SI-ID30784773¥ ¢mentor: R. Komel¥ ¢del. mento-rica: P. Hudler¥. *Diplomsko delo je biloopravljeno na Medicinski fakulteti UL.

Obiski

V letu 2009 (18.9.-3.10. 2009) nas je obiskalaprof. Sandhya S. Visweswariah, z Indian Insti-tute of Science, Bangalore, Indija, ki sodeluje zdr. Marjetko Podobnik.

Center odli~nosti BioMedPharm - Biome-dicina in farmacija: s povezovanjem znanja dosodobnih zdravilNa osnovi odli~nih dose`kov predhodnega Cen-tra odli~nosti ESRR (Evropski strukturni skladiza regionalni razvoj) “Biotehnologija s farm-acijo” smo v letu 2009 ustanovili Centerodli~nosti BioMedPharm (CO Biomedicina infarmacija: s povezovanjem znanja do sodobnihzdravil). Dose`ki predhodnega CO v obdobju2004-2008/09 so: 478 znanstvenih ~lankov vmednarodnih revijah s SCI IF, izgradnjanacionalnega Centra za funkcijsko genomikoin bio-~ipe, pomemben prispevek k izgradnjiNovartisovega razvojnega centra biofar-macevtike v Menge{u (150 novih visokozahtevnih delovnih mest), prva slovenskabiolo{ka zdravila (biofarmacevtiki, ki jih je vproizvodnjo sprejel Sandoz in se od letos naprejproizvajajo tudi v Sloveniji), prvi slovenski bio-~ipi (ki jih uporabljajo EU partnerji enega odprojektov 7FW programa), prva slovenskatransgenska laboratorijska ìval (uvedbazahtevne tehnologije transgeneze v na{prostor), ter nakup nekaterih sklopov opremeza spodbudo nastajanja, na razli~nih ustanovahlociranih, vendar med seboj povezanih post-

- NOVAK Metka: Isolation and determinationof the cytochrome P450 reductases of thefilamentous fungus Cochliobolus lunatus:diploma work. Ljubljana: ¢M. Novak¥, 2009.80 f., ilustr. ¢COBISS.SI-ID 30793989¥ ¢Men-tor: R. Komel¥ ¢Co-mentor: B. Podobnik¥.

- KASTELIC Sabina: Structural polymorphismsof the STK15 genes in Slovenian gastric ad-enocarcinoma patients: diploma work.Ljubljana: ¢S. Kastelic¥, 2009. 78 f., ilustr.¢COBISS.SI-ID 30784773¥ ¢Mentor: R. Komel¥¢Co-mentor: P. Hudler¥. *Performed at theFaculty of Medicine UL.

Important visitsIn 2009, Prof. Sandhya S. Visweswariah fromthe Indian Institute of Science in Bangalore,India, who collaborates with Dr. MarjetkaPodobnik, visited our Laboratory (18/9-3/10/2009).

Centre of Excellence BioMedPharm – Bio-medicine and Pharmacy: through integrationof knowledge to modern medicationBased on excellent results of the preceding ESRDCentre of Excellence »Biotechnology with Phar-macy« in 2009 CoE BioMedPharm (Centre ofExcellence Biomedicine and Pharmacy – throughintegration of knowledge to modern medica-tion) was established. In the period 2004-2008/09 some major results of the former CoE wereas follows: 478 scientific articles published ininternational journals with SCI IF; building upand establishment of the national Centre forFunctional Genomics and Bio-chips (CFGBC);important contribution to setting up of LekBiopharmaceutical Development Centre inMenge{, which is one of six biopharmaceuticalscenters at Novartis; process development forfirst »Slovenian« biological drugs, produced forSandoz group in Slovenia; first »Slovenian« bio-chips, used for research by EU partners of a7FW programme project; first transgenic ani-mal (introduction of advanced transgenesismethodology in Slovenia); purchase of equip-ment packages triggering set-up of several post-

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genomskih infrastrukturnih centrov (po zgleduCentra za funkcijsko genomiko in bio-~ipe).Partnerstvo iz predhodnega konzorcija (18partnerjev iz univerzitetnih ustanov, razis-kovalnih in{titutov, zdravstvenih ustanov, S&Mpodjetij in slovenske farmacevtske industrije) seje raz{irilo na 27 udeleèncev. Prijavitelj na razpisMVZT za centre odli~nosti je bila Univerza vLjubljani, Kemijski in{titut (L11) pa kot vodjaoz. koordinator PS3, tretjega programskegasklopa CO (PS1: Identifikacija molekulskih tar~za razvoj diagnosti~nih postopkov in zdravil (z10 delovnimi sklopi); PS2: Platforma zana~rtovanje, pridobivanje in formulacijosodobnih generi~nih in inovativnih u~inkovin (2delovna sklopa); PS3: Platforfma za formulacijokompleksnih u~inkovin in razvoj optimalnihdostavnih sistemov (skupni delovni sklop)). Pro-gram CO je v prvi fazi ocenjevanja (relevanca,upravi~enost CO v slovenskem prostoru) prejeloceno odli~no, ki je ni presegel noben odkasneje sicer sprejetih CO, in tudi dale~ najvi{jooceno na prioritetnem podro~ju »Zdravje inznanost o ìvljenju«. V drugi fazi ocenjevanjaje bil CO sicer ocenjen pozitivno, vendar s straniMVZT zaradi pomanjkanja sredstev ni bil sprejetv financiranje. S tem je Kemijski in{titut(zaenkrat) izgubil pomemben legitimen centerodli~nosti na podro~ju ved o ìvljenju. Zaradidvoma o pravilnosti poteka ocenjevanja inizbora so sedaj v teku postopki preverjanja prislovenskih in evropskih pravnih ustanovah.Kljub opisanemu trenutnemu stanju, temeljnapartnerstva, ki smo jih prijavili v okviru COBioMedPharm, {e vedno ìvijo in se tudinadgrajujejo v tesnej{a problemska oz.projektna povezovanja. Nadaljujemo s skupnimdelom z na{im industrijskim partnerjem,farmacevtsko dru`bo LEK (~lan skupine Sandoz),ki se izkazujejo v realnih prenosih raziskovalnihdose`kov v proizvodno prakso. V tem pogledulahko izpostavimo za~etek LEKove proizvodnjepomembnega biofarmacevtika za celotnoskupino Sandoz, za katerega je bil procesnipostopek izdelan v L11, v okviru omenjenegapartnerstva. Zelo obetavni so tudi dose`ki pri

genomic infrastructural units located at differ-ent partner institutions but interlinked and net-working following the case of CFGBC. FormerCoE consortium of 18 partners (from Univer-sity, public research institutes, health-care in-stitutions, S&M enterprises and Slovenian phar-maceutical industry) grew up to 27 partner re-search groups or institutions. Coordinating in-stitution is University of Ljubljana (Medical Cen-tre for Molecular Biology of the Faculty of Medi-cine), whereas National Institute of Chemistry(L11) is heading the third integrated pro-gramme package of the CoE, RDP3 (RDP1 -Identification of molecular targets for the de-velopment of diagnostic procedures and drugs(10 Working Packages); RDP2 - Platform fordesign, generation and formulation of moderngeneric and innovative drugs (2 working pack-ages); RDP3 - Platform for the formulation ofcomplex drugs and development of optimaldelivery systems (Integrative Working Package)).In the Phase I of evaluation at the Ministry forHigh Education, Science and Technology (evalu-ation of relevance), the CoE programme pro-posal was ranked excellent and among all con-current proposals achieved the highest score inthe priority field »Health and Life Sciences«which was also not exceeded by proposals inanother priority fields. In the Phase II of evalu-ation it was evaluated positive but due to lackof financial resources was excluded from finan-cial support. National Institute of Chemistry thuslost a significant and legitimate Life SciencesCoE. However, because of serious doubts aboutthe whole procedure of evaluation and selec-tion of the CoEs, legal verification at Slovenianand EU institutions is in progress.In contrast to the present situation, basic part-nership already existing previously and thenewly established under cover of the CoE arestill alive and are being up-builded throughcloser problem and project collaboration. Jointresearch with our industrial partner, pharma-ceutical company LEK, a Sandoz member, isgoing on, which is reflected in real transfer ofresearch findings to production. In this context

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postavljanju postopka za prodobivanje visoko-specifi~nih enoveri`nih protiteles za iskanjeproteinskih ozna~evalcev kancerogeneze, zaizdelavo ustreznih diagnosti~nih metod(proteinski bio-~ipi) in za imunoterapijo. Tudiskupne raziskave, ki so usmerjene v razvoj novihpristopov zdravljenja glivnih infekcij s ciljanoinhibicijo citokromov P450 patogenih gliv,dajejo dobre rezultate. Tar~e so tudi citokromiP450, ki igrajo klju~no vlogo v sekundarnemmetabolizmu nitastih gliv, simbiontov insektovkot je npr. smrekov lubadar, ki predstavlja resnogro`njo slovenskim smrekovim gozdovom,oslabljenim zaradi sodobnih podnebnihsprememb. Vse omenjene raziskave potekajo vsodelovanju vodilnih partnerjev CO, predvsemL11 na Kemijskem in{titutu, LEKa, ~lana skupineSandoz, MCMB Medicinske fakultete UL,Fakultete za farmacijo UL, Onkolo{kega in{titutain Nacionalnega in{tituta za biologijo.

we can point out starting the production of ahigh value biopharmaceutical for the wholeSandoz group, production process being de-veloped in the partnership LEK – L11/NIC. Ingood progress is also the work in constructionof the procedure for selection and productionof single-stranded llama VH and VHH bindersdirected against cancer markers (being also in-teresting agents in therapeutic applications,especially in human immunotherapy and can-cer treatment), and the further developmentof diagnostic protein bio-chips. Promising re-sults are also observed from the joint studiesaimed to develop novel medication for treat-ing fungal infections through targeted inhibi-tion of pathogen fungal cytochromes P450.Some targeted P450s are also playing a key rolein the secondary metabolism of the filamentousfungi which are symbiotic of bark beetle seri-ously attacking Slovenia’s conifer forests, weak-ened by recent climate changes. All this researchwas and is run within collaboration of the lead-ing CoE partners, mainly L-11 at the NationalInstitute of Chemistry, LEK d.d. a Sandoz mem-ber, MCMB of the Faculty of Medicine, Facultyof Pharmacy, Institute of Oncology and NationalInstitute of Biology.

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155

Laboratorij za biotehnologijoLaboratory of Biotechnology

L12Laboratorij za biotehnologijo

Laboratory of Biotechnology

VODJA / HEADprof. dr. Roman Jerala

RAZISKOVALCI / RESEARCHERSdr. Mojca Ben~inadr. Joèfa Friedrichdr. Helena Gradi{ardr. Iva Hafner Bratkovi~dr. Toma` Koprivnjakprof. dr. Matic Legi{adr. Andreja Majerledr. Mateja Man~ek Keberdr. Martina Mohor~i~dr. Gabriela Panterdr. Primo` Pristov{ekdr. Joìca Va{ldr. Mateja Zorko

MLADI RAZISKOVALCI /YOUNG RESEARCHERSMatev` AvbeljTanja BagarMonika Cigli~Ota FekonjaRok GaberJernej Ga{per{i~Karolina Ivi~akAlenka Ku`nikJerneja MoriBla` NemecAlja OblakNina PirherJelka PoharNu{a ResmanMireille Treeby Premu{Andreja [mercAleksandra UsenikMojca Zelnikar

TEHNI^NO OSEBJE / TECHNICAL STAFFRobert Brem{akDarija OvenIrena [kraba

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PODRO^JA DEJAVNOSTIRaziskave v laboratoriju so usmerjene v {tudijbiolo{kih procesov, kot sta prepoznavanjebiolo{kih makromolekul in prenos signalov vcelicah, ki imajo potencialno uporabnost prekouporabe pristopov sintezne biologije (predvsembiotehnolo{ko, medicinsko in farmacevtsko). Pritem uporabljamo {irok nabor metod s podro~ijbiokemije, molekularne in celi~ne biologije,mikrobiologije, biofizike in strukturne biologijeter bioinformatike.Raziskave s podro~ja medicine se nana{ajo namolekularne mehanizme naravne imunosti,konformacijskih bolezni in strukture amiloidovter delovanja antimikrobnih u~inkovin. Zanimajonas mehanizmi prepoznavanja in biolo{keaktivnosti na molekulski ravni, zlasti molekulskihvzorcev zna~ilnih za patogene mikroorganizme(PAMP), zato uporabljamo instrumentalnemetode z visoko lo~ljivostjo in ob~utljivostjo,kot sta jedrska magnetna resonanca (NMR) influorescen~na spektroskopija.

RESEARCH ACTIVITIESStudies in the laboratory are aimed at researchof biological processes, particularly recognitionof biological macromolecules and molecularmechanism of signal transduction, which havepotential utility through the use of syntheticbiology approaches (notably biotechnological,medical and pharmaceutical). We use a widerange of methods in the fields of biochemistry,molecular and cellular biology, microbiology,biophysics and structural biology and bioin-formatics.Research in the field of medicine is orientedtowards innate immunity, conformational dis-eases particularly amyloids, and antimicrobialagents. We are interested in the molecularmechanisms of recognition and biological ac-tivity at a molecular level, in particular patho-gen associated molecular patterns (PAMP),therefore we use methods with high resolutionand sensitivity, such as nuclear magnetic reso-nance (NMR) and fluorescence spectroscopy.

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BIBLIOGRAFIJA16 izvirnih znanstvenih ~lankov1 strokovni ~lanek1 poljudni ~lanek2 intervjuja1 objavljeni znanstveni prispevek na

konferenci (vabljeno predavanje)26 objavljenih povzetkov znanstvenih

prispevkov na konferencah4 predavanja na tujih univerzah4 prispevki na konferencah brez natisa4 diplome1 magisterij4 doktorati

BIBLIOGRAPHY16 Original Scientific Articles1 Professional Article1 Popular Article2 Interviews1 Published Scientific Conference Contribu-


tion Abstracts4 Invited Lectures at Foreign Universities4 Unpublished Conference Contributions4 Undergraduate Theses1 Master’s Thesis4 Doctoral Dissertations

SLIKA 1:

Struktura modela mehanizma aktivacije receptorskega

kompleksa TLR4/MD-2 z bakterijskim lipopo-

lisaharidom.

Modra barva prikazuje ektodomeno TLR4, rumena

MD-2. Lipid A, ki je prikazan s povezanimi kroglicami

se veè v hidrofobni èp MD-2 in sproì dimerizacijo

preko interakcije acilne verige, ki ne sede v èp MD-2

s hidrofobno povr{ino TLR4 (aminokislini F440 in

F463).

FIGURE 1:

Structure of a model of the activating receptor com-

plex TLR4/MD-2 with a bacterial lipopolysaccharide.

Ectodomain TLR4 is represented in blue; MD-2 is rep-

resented in yellow. Lipid A, which is shown by con-

nected spheres, binds into the hydrophobic binding

pocket of MD-2 and initiates dimerization through

interactions of acyl chain, which does not fit into the

pocket of MD-2, with the hydrophobic surface of TLR4

(amino acid residues F440 and F463).

158


GLAVNI DOSE@KI V LETU 2009Kompleks TLR4/MD2 prepoznava bakterijskiendotoksin – LPS in je udeleèn tudi pri {tevilnihdrugih vnetnih boleznih. Stimulacija TLR4/MD-2 vpliva na regulacijo ve~ kot 1000 genov in dolanskega leta {e nismo vedeli, kak{en jemolekulski mehanizem prepoznavanja lipida A,ki je minimalni del LPS, ki podpira aktivacijo.Cilj raziskav je bil ugotoviti molekularnimehanizem aktivacije TLR4 ter z njim povezanvpliv na biolo{ke aktivnosti. Na osnovi serijemutant humanega MD-2 ter TLR4 smo postavilimodel aktivacije, po kateri na ektodomeni TLR4obstaja sekundarno vezalno mesto, ki prepoz-

MAIN ACHIEVEMENTS IN 2009The complex TLR4/MD2 recognizes bacterialendotoxin-LPS and is involved in numerous in-flammatory diseases. Activation of TLR4/MD-2affects regulation of more than 1000 genes anduntil last year the molecular mechanism of cel-lular recognition of lipid A, the smallest activesegment of LPS that still supports activation,was not known. Objective of our research wasto determine the molecular mechanism of ac-tivation of TLR4 and with the activation associ-ated biological activity. Based on a series ofmutant variants of human MD-2 and TLR4, we

SLIKA 2:

Ozna~evanje izraànja prionskega proteina na povr{ini

celic s kovalentno vezanima fluorescen~nima

barviloma FlAsH ter CrAsH.

FIGURE 2:

Visualisation of prion protein expression on the sur-

face of cells with fluorescent dyes FlAsH and CrAsH

covalently bound to the tetracysteine tag of PrP.

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nava MD-2 v kompleksu z LPS, pri ~emer seacilna veriga agonista izpostavi topilu terprispeva k hidrofobni interakciji. Omenjenimodel predstavlja novo paradigmo prepoz-navanja in je pomemben za na~rtovanje novihinhibitorjev ter aktivacije TLR4. Hipotezo smopotrdili s serijo mutant MD-2 ter mutantektodomene TLR4. Z njimi smo ugotovilipomen aminokislin na »alifatski zanki« MD-2,ki neposredno veèjo acilno verigo lipida A terpomen aminokislin F440 in F446, ki tvoritasekundarno vezalno mesto TLR4, ki prepoznakompleks MD-2 z vezanim lipidom A. Takohidrofobna interakcija predstavlja najpo-membnej{i prispevek v prepoznavanju LPS inpreko nje lahko razloìmo razlike v aktivnostimed razli~nimi kemotipi LPS.Kompleks TLR4/MD-2 prepoznava bakterijskiendotoksin in je klju~en pri drugih vnetnihobolenjih. Zato je zelo pomembna mo`nostfarmakolo{ke inhibicije za terapevtskouporabo. Ugotovili smo, da je MD-2 najboljprimerna tar~a u~inkovin, pri ~emer smo odkrilimo`nost uporabe prostega cisteinskegapreostanka na mestu 133 MD-2. Izbrali smomolekule, ki kombinirajo mo`nost vezave naSH skupino ter hidrofobno skupino, ki se veèv ̀ ep MD-2. Prikazali smo vezavo ter inhibicijo{tirih komercialno dostopnih spojin ter nami{jem modelu pokazali zmanj{anje produk-cije provnetnega TNFa s pomo~jo spojine JTT-755. Rezultati predstavljajo popolnoma novtip u~inkovin proti TLR4.Protein MD-2 je klju~en za prepoznavanjebakterijskega endotoksina, saj se LPS veèneposredno nanj. Ta protein je tudi odgovorenza razlike v odzivu na bakterijsko infekcijo medrazli~nimi vrstami. Raziskali smo razlike vodzivu mi{i in ~loveka na LPS, kjer smo odkrilidve klju~ni mesti, ki pomembno vplivata naodziv na LPS. Mesti 122 ter 125 sta pomembnitudi za funkcionalnost topnega MD-2. Toodkritje pripomore k razumevanju razlik vodzivu na LPS ter dovzetnosti za sepso medrazli~nim vrstami.Na podro~ju raziskav pretvorbe prionskega

set up a model of activation characterized bythe existence of the secondary binding site onthe ectodomain of TLR4 that recognizes theMD-2 in complex with LPS. This interaction ismediated primarily though the exposure of anacyl chain of the agonist to the solvent, whichcontributes to the hydrophobic interaction. Themodel represents a new paradigm of recogni-tion and is important for the design of newinhibitors and activation of TLR4. The hypoth-esis was confirmed by a series of mutants ofMD-2 and ectodomain of TLR4. This allowedus to identify the importance of amino acids inthe “aliphatic loop” of MD-2, which directlybind acyl chain of lipid A and the importanceof amino acids F440 and F446, which form asecondary binding site of TLR4, that recognizesa complex of MD-2 with bound lipid A. Thus,hydrophobic interaction represents the mostimportant contribution in recognition of LPS,and this helps to explain the variation in activ-ity between different chemotypes of LPS.The complex TLR4/MD-2 recognizes bacterialendotoxin and is essential in other inflamma-tory disorders. Therefore the capability of phar-macological inhibition for therapeutic use is veryimportant. We found that MD-2 is the mostsuitable therapeutic target and we recognisedthe potential of free cysteine residue at posi-tion 133 of MD-2. We selected molecules whichcombine the ability to bind to the SH groupand a hydrophobic moiety that binds into thepocket of MD-2. We have shown the bindingand inhibition of four commercially availablecompounds and on the mouse model we haveshown the reduction of production of proin-flammatory TNFα using a compound JTT-755.The results represent completely new type ofagents against TLR4.MD-2 protein is essential for the recognition ofbacterial endotoxin, since it directly binds LPS.This protein is also responsible for the variationin response to bacterial infection among dif-ferent species. We investigated the differencesin the response of mice and humans to LPS,and we found two key positions, which signifi-

160


proteina in njegove potencialne uporabe smopripravili ozna~eno obliko PrP, ki omogo~adetekcijo pretvorbe brez razgradnje s proteinazoK, ki je sicer vklju~ena v ve~ino diagnosti~nihtestov. Uporabili smo princip vezave biarzen-skega barvila FlAsH na tetracisteinsko peptidnooznako z motivom CCXYCC. Te oznake smovstavili na razli~na mesta mi{jega prionskegaproteina.Na podro~ju raziskav regulacije primarnegametabolizma pri raku smo nadaljevali s {tudijemvloge 6-fosfofruktokinaze (PFK1) pri deregulacijimetabolnega pretoka preko glikolize, karprivede do t.i. Warburgovega efekta. Dokazalismo, da pri rakastih celicah ta encim obstajakot kraj{i fragment, kar je posledica posttrans-lacijske modifikacije. V zadnjem letu smodokaze podkrepili z in vivo testi. Iz cDNA hu-mane mi{i~ne 6-fosfofruktokinaze smo pripraviliserijo skraj{anih genov, ki naj bi kodirali nastanekrazli~no velikih N-terminalnih delov kraj{ih PFK1encimov.Kraj{i fragment PFK1 je pomemben predvsemzato, ker po odcepu C-terminalnega dela izgubialosteri~na mesta za vezavo citrata kotinhibitorja. Da bi dokazali, kako pomembna jeinhibicija nativnega PFK1 encima s citratom,smo pripravili mutante z zamenjanimi aminokis-linskimi ostanki na vezalnih mestih za citrat. Zmerjenjem kinetike pri spremenjenih encimihsmo ugotovili, da je humani nativni PFK1 encimizredno ob~utljiv na inhibicijo povratne zveze scitratom.Na podro~ju sintezne biologije smo v letu 2009pripravili nov tip bionanomaterialov, ki lahkopredstavljajo univerzalen tip sestavljanjakompleksnih struktur na nanometrskem nivoju.Polipeptidi so precej bolj primerni za pripravofunkcionalnih struktur v primerjavi z nuklein-skimi kislinami, ker so bolj stabilni in imajo lahko{tevilne funkcionalne lastnosti preko razli~nihstranskih skupin aminokislin. Potencialnapodro~ja uporabe bionanomaterialov soseparacija molekul po velikosti, lastnostih,biokataliza, transport in spro{~anje zdravil in{tevilne druge uporabe.

cantly affect the response to LPS. Sites 122 and125 are important for the functionality of solu-ble MD-2. This finding helps to understand dif-ferences in response to LPS and susceptibilityto sepsis among different species.In the field of research of prion protein conver-sion and its potential use, we prepared labelledform of PrP, which allows the detection of con-version without degradation by proteinase Kthat is otherwise included in most diagnostictests. We used the principle of binding of bi-arsenic dye FlAsH on tetracysteine peptide tagwith the motive CCXYCC. These tags were in-serted in various positions of mouse prion pro-tein.In the research field of regulation of primarymetabolism in cancer, we continued to studythe role of 6-phosphofructokinase (PFK1) in thederegulation of metabolic flow through glyco-lysis, which leads to the so called Warburg ef-fect. We demonstrated that in cancer cells thisenzyme exists as shorter fragment, as a resultof posttranslational modifications. In the lastyear, we confirmed the results with the in vivo

tests. From the cDNA from of human muscle6-phosphofructokinase we prepared a series ofshort genes that could encode variations in sizeof different N-terminal parts of shorter versionsof PFK1 enzyme.Shorter fragment PFK1 is particularly significantdue to the loss of allosteric binding sites ofcitrate as an inhibitor after splitting of the C-terminal part. In order to demonstrate the im-portance of inhibition of native enzyme withcitrate PFK1 we prepared mutants with substi-tuted amino acid residues in the binding sitesfor citrate. By measuring the kinetics of themodified enzymes, we found that native hu-man enzyme PFK1 is extremely sensitive to in-hibition by citrate feedback.In the field of synthetic biology we prepared inyear 2009 a new type of bionanomaterials,which may represent a universal type of assem-bly of complex structures at the nano scale.Polypeptides are much more suitable for thepreparation of functional structures as com-

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MEDNARODNO SODELOVANJEv mednarodnih projektih:- Bilateralno sodelovanje s Hrva{ko, ZDA,

Norve{ko, Avstrijo, Finsko in Argentino.

pogodbe s podjetji v tujini:- DSM Food Specialists, Nizozemska

- Novozyme, Danska

- Jungbunzlauer, [vica

neformalno sodelovanje z drugimi znanstvenimiustanovami po svetu:- University of Strathclyde, Glasgow, [kotska

- The University of Edinburgh, Edinburgh,[kotska

- Technische Universität Graz, Avstrija

- Universidad de Navarra, Pamplona, [panija

- University of Cambridge, Velika Britanija

- Avstrijska akademija znanosti, Graz

POMEMBNI IN[TRUMENTI IN OPREMA- Preto~ni citometer s sorterjem EPICS®

ALTRA™, Beckman Coulter

- Laserski konfokalni fluorescen~ni mikroskopLeica DMI3000B

- CD spektrometer Chirascan, Applied Photo-physics

- UV/VIS spektrometer, Perkin Elmer Lambda25

- Fluorescen~ni luminometer, Perkin Elmer LS-55

- Luminometer/fluorimeter za mikrotitrskeplo{~e z injektorjem, Mitras

- Bioreaktorji: Infors

- HPLC in drugi kromatografski instrumenti

- Laboratorij za delo z mikroorganizmi

- Laboratorija za delo s celi~nimi kulturami

IZOBRA@EVANJE- Pet sodelavcev L12 je habilitiranih za

sodelovanje pri do- in podiplomskem {tudijuUniverze v Ljubljani.

pared with nucleic acids since they are morestable and can have many functional proper-ties by different amino acid side groups. Thepotential use of bionanomaterials is separationof molecules by size, characteristics, bio-cataly-sis, transport and release of drugs and manyothers.

INTERNATIONAL COLLABORATIONIn international projects:- Bilateral cooperations with Croatia, USA, Nor-

way, Austria, Finland and Argentina.

Contracts with foreign companies:- DSM Food Specialists, Netherlands

- Novozyme, Denmark

- Jungbunzlauer, Switzerland

Informal cooperation with other foreign scien-tific institutions:- University of Strathclyde, Glasgow, Scotland

- The University of Edinburgh, Edinburgh, Scot-land

- Technische Universität Graz, Austria

- Universidad de Navarra, Pamplona, Spain

- University of Cambridge, Great Britain

- Austrian Academy of Science, Graz, Austria

MAJOR EQUIPMENT- Flow cytometer with sorter EPICS® ALTRA™,

Beckman Coulter

- Confocal laser fluorescent microscope LeicaDMI3000B

- CD spectrometer Chirascan, Applied Photo-physics

- UV/VIS spectrometer, Perkin Elmer Lambda25

- Fluorescent spectrometer, Perkin Elmer LS-55

- Luminescent and fluorescent spectrometerfor microtiter plates with injector, Mitras

- Bioreactors: Infors

- HPLC in other chromatographic instruments

- Laboratory for work with microorganisms

162


- Diplomska dela v letu 2009: 3 (Ondra~ka,Zelenko, Mori)

- Magistrska dela v letu 2009: 1 (MojcaZelnikar)

- Doktorska dela v letu 2009: 3 (Mireille Treeby,Gabriela Panter, Tanja Bagar)

DOSE@EK ODMEVEN V MEDIJIHPredavanje o Sintezni biologiji v dràvnemzboruProf. Roman Jerala je imel 2. marca 2009 vdràvnem zboru predavanje o sintezni biologiji.To predavanje je bilo prvo v seriji predavanjZnanje ̀ anje, v katerih znanstveniki v dràvnemzboru predstavljajo pomembna znanstvenapodro~ja in uspehe. Predstavitve so se udeleìli~lani dràvnega zbora na ~elu s predsednikomdràvnega zbora dr. Pavlom Gantarjem,predsednik vlade Boris Pahor z ministri terevropski komisar za znanost dr. Janez Poto~nik.Prof. Jerala je v predavanju predstavil sintezno

- Two laboratories for work with cell cultures

EDUCATION- Five members of L12 participate in teaching

at under- and post-graduate level at the Uni-versity of Ljubljana.

- Diploma theses in year 2009: 3 (Ondra~ka,Zelenko, Mori)

- Masters thesis in year 2009: 1 (Mojca Zelnikar)

- Doctoral theses in year 2009: 3 (MireilleTreeby, Gabriela Panter, Tanja Bagar)

ACHIEVEMENT NOTED IN THE MEDIALecture on Synthetic Biology in the NationalAssemblyOn March 2nd 2009 Prof. Roman Jerala held thelecture on synthetic biology in the SlovenianNational Assembly. This lecture was the first ina series of televised lectures, in which scientistspresent different propulsive scientific fields andsuccesses to members of the Slovenian National

SLIKA 3:

Predavanje o sintezni biologiji v dràvnem zboru.

FIGURE 3:

Lecture on Synthetic Biology in the National Assem-

bly.

163


biologijo, njen izjemni potencial za re{evanjepomembnih problemov ~love{tva ter slovenskeprojekte na tem podro~ju, predvsem v zvezi zuspehi na tekmovanjih iGEM na MIT.

Assembly and members of the government. Thelecture was attended by members of the Na-tional Assembly headed by the President of theNational Assembly Dr. Pavel Gantar, Prime Min-ister Boris Pahor, the ministers and the Euro-pean Commissioner for Science Dr. JanezPoto~nik. In the lecture Prof. Jerala presentedsynthetic biology, its exciting potentials for solv-ing important problems of humanity, and theSlovenian projects in this area, particularly inrelation to the success at iGEM competitionsat MIT.

164


165

Laboratorij za katalizo in reakcijsko inènirstvoLaboratory for Catalysis and Chemical Reaction Engineering

L13Laboratorij za katalizo inreakcijsko inènirstvo

Laboratory for Catalysis andChemical Reaction Engineering

VODJA / HEADakademik prof. dr. Janez Levec

RAZISKOVALCI / RESEARCHERSdr. Jurkica Batistadr. Gorazd Ber~i~dr. Ljudmila Fele @ilnikdr. Stanko Ho~evardr. Albin Pintar (do / till 06.05.2009)dr. Marko [etinc

MLADI RAZISKOVALCI /YOUNG RESEARCHERSPetar Djinovi}David PerkoNejc Hodnik (01.10.2009)

STROKOVNI SODELAVCIAlma Jazbin{ek

TEHNI^NO OSEBJE / TECHNICAL STAFFUr{ka Kau~i~Sa{ka Javornik

166


PODRO^JA DEJAVNOSTI[tudij kemijskih pretvorb razli~nih izhodnihspojin v èlene produkte v homogenih inheterogenih kataliziranih ali nekataliziranihsistemih. Teoreti~na dolo~itev termodinamskihmo`nosti za potek pretvorb in eksperimentalnadolo~itev kineti~nih parametrov poteka tehpretvorb. Ker v praksi ve~ina fizikalnih inkemijskih pretvorb poteka v ve~faznih sistemih,je velik del raziskav namenjenih {tudiju interakcijkemijske kinetike s transportnimi pojavi.Raziskave potekajo s poudarkom na:- oksidaciji organskih polutantov v trifaznih

reaktorskih sistemih v prisotnosti kata-lizatorjev, nanesenih na TiO

2 delcih ali

ogljikovih nanocevkah;

- optimizaciji hidrodinamskih pogojev obra-tovanja eno- in ve~cevnih membranskihkontaktorjev;

- interpretaciji eksperimentalnih meritev napodlagi matemati~nega modeliranja inoptimizacije parametrov;

- kineti~nim in mehanisti~nim {tudijamheterogeno kataliziranih reakcij z in-situ FTIR/ATR in DRIFTS metodo;

- {tudiju kinetike in mehanizmov kataliziranih

RESEARCH ACTIVITIESStudy of the chemical transformation of reac-tants to desirable products in homogeneousand heterogeneous catalytic or non-catalyticsystems. Theoretical determination of thermo-dynamic possibility for certain transformationand experimental determination of kinetic pa-rameters for these transformations. In practicemost physical and chemical transformationsoccur in the multiphase systems, therefore re-search efforts are focused on the study of theinteraction between intrinsic kinetics and trans-port phenomena. The emphasis of the researchis put on:- oxidation of organic pollutants in three-phase

reactor systems in the presence of catalystssupported on TiO

2 particles or carbon

nanotubes;

- optimization of process hydrodynamic con-ditions in single- and multi-channel mem-brane contactors;

- interpretation of experimental data throughmathematical modelling and optimization ofparameters;

- kinetic and mechanistic studies of heteroge-neously catalyzed reactions with in-situ FTIR/ATR and DRIFTS method;

167


- study of kinetics and mechanisms of cata-lyzed reactions in the hydrogen productionand cleaning processes; design of compactprocessor for hydrogen production from pri-mary sources (fossil and renewable) for PEMfuel cells;

- synthesis, structural and electrochemical char-acterization of new CO-tolerant anode cata-lysts for PEM fuel cells;

- structural and electrochemical characteriza-tion of new cathode catalysts with low Ptcontent for PEM fuel cells;

- synthesis, structural and electrochemical char-acterization of proton conducting nano-composite polymer membrane for PEM fuelcells.

BIBLIOGRAPHY6 Original Scientific Articles1 Interview10 Published Scientific Conference Contribu-


tion Abstracts1 Published Professional Conference

Contribution Abstract1 Patent6 Treatises, Preliminary Studies, Studies2 Undergraduate Theses4 Journal Editorships

IMPORTANT ACHIEVEMENTS IN 2009- In the framework of two projects, APOLLON-

B (6 FP EU) and HyMIV (Targeted ResearchProgram »Knowledge for Peace«), with par-tial financing from Mebius d.o.o. micro com-pany and together with laboratory L-10 wehave synthesized PtMe

3/C (Me = transition

metals) electrocatalyst for cathode reactionof oxygen reduction in low-temperature PEMfuel cells and determined its electrocatalyticactivity. The mass activity of this catalyst is 3-6 times more active than the existing indus-trial electrocatalysts at two times lower Ptcontent.

reakcij v procesih proizvodnje in ~i{~enjavodika ter na~rtovanju kompaktnega proce-sorja za proizvodnjo vodika iz primarnih goriv(fosilnih in obnovljivih) za PEM gorivne celice;

- sintezi ter strukturni in elektrokemi~nikarakterizaciji novih anodnih katalizatorjev,odpornih na CO, za uporabo v PEM gorivnihcelicah;

- strukturni in elektrokemi~ni karakterizacijinovih katodnih katalizatorjev z nizkovsebnostjo Pt za uporabo v PEM gorivnihcelicah;

- sintezi ter strukturni elektrokemi~ni karak-terizaciji nanokompozitnih protonskoprevodnih polimernih membran za PEMgorivne celice.

BIBLIOGRAFIJA6 izvirni znanstveni ~lanki1 intervju10 objavljeni znanstveni prispevki na

konferencah2 objavljena povzetka znanstvenih

prispevkov na konferencah1 objavljeni povzetek strokovnega pris-

pevka na konferenci1 patent6 elaboratov, pred{tudij, {tudij2 diplomi4 uredni{tva revij

GLAVNI DOSE@KI V LETU 2009- V okviru projektov APOLLON-B (6. OP EU) in

HyMIV (CRP projekt »Znanje za mir«) ter obsofinanciranju mikro podjetja Mebius d.o.o.smo skupaj s kolegi iz L-10 sintetizirali PtMe

3/

C (Me = kovine prehoda) elektrokatalizatorjeza katodno reakcijo redukcije kisika zanizkotemperaturne PEM gorivne celice.Masna aktivnost katalizatorjev je nekajkrat (3-6 krat) vi{ja od obstoje~ih industrijskihkatalizatorjev ob dvakrat ni`ji vsebnosti Pt vkatalizatorju.

- Podeljen je evropski patent EP1685618 (B1)avtorjev Stanka Ho~evarja in Andreja Kràna

168


- European patent EP1685618 (B1) »Ion-con-ducting composite membranes« of inventorsStanko Ho~evar and Andrej Kràn has beengranted to Renault as a result of the project»NEMESIS« financed by GIE RENAULT RE-CHERCHE INNOVATION during 2001-2005¢COBISS.SI-ID 3559194¥.

- New CuO-CeO2 and Pt/CeO

2 catalysts have

been developed for catalytic methanol com-bustion, methanol steam reforming, WGSand PrOX in microreactors made on Si-wa-fers or in LTCC ceramics ¢COBISS.SI-ID4337178¥, ¢COBISS.SI-ID 4219418¥, ¢COBI-SS.SI-ID 4340506¥, ¢COBISS.SI-ID 4236570¥,¢COBISS.SI-ID 4236314¥.

- A pilot reactor for liquid fuel (methanol, etha-nol, i-octane, diesel) autothermal reformingwas designed and constructed. The reactorproduces hydrogen for fuel cells in mobilesystems. The autothermal reformer is com-puter guided and it can work in the tempera-

SLIKA 1:

Enokanalni mikroreaktor na Si rezini pokrit z anodno

spojenim steklom.

FIGURE 1:

Single channel microreactor on Si-wafer covered with

anode-bonded glass.

»Ion-conducting composite membranes«podjetju Renault. Patent je nastal kot rezultatprojekta »NEMESIS«, ki ga je v letih 2001-2005 financirala dru`ba GIE RENAULTRECHERCHE INNOVATION ¢COBISS.SI-ID3559194¥.

- Razviti so bili novi CuO-CeO2 in Pt/CeO

2

katalizatorji za reakcije kataliti~neg zgo-revanja metanola, reforminga metanola zvodno paro, WGS in PrOX v mikroreaktorjihizdelanih na silicijevi rezini ali iz LTCC keramike¢COBISS.SI-ID 4337178¥, ¢COBISS.SI-ID4219418¥, ¢COBISS.SI-ID 4340506¥, ¢COBI-SS.SI-ID 4236570¥, ¢COBISS.SI-ID 4236314¥.

- Postavili smo pilotni reaktor za izvajanjeavtotermi~nega reforminga teko~ih goriv(metanol, etanol, i-oktan, dizel, ...), ki sonajprimernej{a za proizvodnjo vodika zanapajanje gorivnih celic v mobilnih sistemihza proizvodnjo elektri~ne energije. Auto-termi~ni reformer je ra~unalni{ko voden in

169


ture range between 200 and 1300 0C¢COBISS.SI-ID 4335642¥, ¢COBISS.SI-ID4335898¥, ¢COBISS.SI-ID 4336154¥, ¢COBI-SS.SI-ID 4336410¥.

- Studies on fractionation and isolation ofchemical compounds groups from biomassderived liquids have continued ¢COBISS.SI-ID4360730¥, ¢COBISS.SI-ID 4360474¥.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERS- The work was performed under special or-

der contract with MoD RS (MORS) in the fieldof hydrogen and fuel cells (CT 631-48/2007-77, PI Dr. Gorazd Ber~i~). The Laboratory ofCatalysis and Chemical Reaction Engineeringfrom National Institute of Chemistry is theonly contractor for this project.

- The work was performed under special or-der contract with MoD RS (MORS) in the fieldof hydrogen and fuel cells (CT 631-48/2007-78), in which the Laboratory of Catalysis andChemical Reaction Engineering from NationalInstitute of Chemistry (PI Dr. Stanko Ho~evar)is in partnership with Institute »Joèf Stefan«and company HIPOT-R&D.

- The work was performed under special or-der contract with MoD RS (MORS) in the fieldof hydrogen and fuel cells, in which the Labo-ratory of Catalysis and Chemical ReactionEngineering from National Institute of Chem-

SLIKA 2:

SEM posnetka prereza mikrokanala z nanosom

katalizatorja.

FIGURE 2:

SEM micrographs of microchannel crossection with

deposited catalyst.

lahko obratuje v temperaturnem obmo~ju od200 do 1300 oC. ¢COBISS.SI-ID 4335642¥,¢COBISS.SI-ID 4335898¥, ¢COBISS.SI-ID4336154¥, ¢COBISS.SI-ID 4336410¥.

- Nadaljevali smo z raziskavami frakcioniranjain izolacije skupin kemijskih spojin iz teko~ihfrakcij pridobljenih iz biomase ¢COBISS.SI-ID4360730¥, ¢COBISS.SI-ID 4360474¥.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJI- Z Ministrstvom za obrambo RS (MORS) smo

sklenili pogodbo za izvedbo posebneganaro~ila s podro~ja vodikovih tehnologij ingorivnih celic ({tev. pog. 631-48/2007-77),pri kateri Laboratorij za katalizo in reakcijskoinènirstvo na Kemijskem in{titutu nastopakot edini izvajalec (nosilec projekta dr. GorazdBer~i~).

- Z Ministrstvom za obrambo RS (MORS) smosklenili pogodbo za izvedbo posebneganaro~ila s podro~ja vodikovih tehnologij ingorivnih celic ({tev. pog. 631-48/2007-78),pri kateri Laboratorij za katalizo in reakcijskoinènirstvo na Kemijskem in{titutu nastopakot soizvajalec skupaj z In{titutom »JoèfStefan« in podjetjem HIPOT-RR raziskave inrazvoj tehnologij in sistemov, d.o.o. (nosilecna KI dr. Stanko Ho~evar).

- Pri posebnem naro~ilu s podro~ja vodikovihtehnologij in gorivnih celic, ki ga je Ministrstvo

170


istry (PI Dr. Stanko Ho~evar) is subcontractorof the Faculty of Electrical Engineering, Uni-versity of Ljubljana.

INTERNATIONAL COLLABORATION- »Polymer Electrolytes and Non Noble Metal

Electrocatalysts for High Temperature PEMFuel Cells« STREP Project in EU 6 FP »Inte-grating and strengthening of European Re-search Area«, NMP3-CT-2006-033228 (Ac-ronym: APOLLON-B). Project lasts from01.10.2006 to 01.10.2009; Project coordi-nator within NIC is Dr. Stanko Ho~evar.

- »Co-processing of upgraded bio-liquids instandard refinery units« (Acronim: BIOCOUP)Project in EU 6 FP- Energy 2006 -2011 CT.3518312 (SES6); Project coordinator withinNIC is Dr. Ljudmila Fele @ilnik.

SLIKA 3:

Masna in specifi~na aktivnost novih PtMe3/C (Me =

kovine prehoda) elektrokatalizatorjev v reakciji

redukcije kisika dolo~eni z metodo rotirajo~e disk

elektrode.

FIGURE 3:

Mass and specific activity of new PtMe3/C (Me = tran-

sition metals) electrocatalysts for oxygen reduction

reaction (ORR) determined with rotating disk elec-

trode (RDE).

za obrambo (MORS) sklenil s Fakulteto zaelektrotehniko Univerze v Ljubljani paLaboratorij za katalizo in reakcijsko inènirstvona Kemijskem in{titutu nastopa kot pod-izvajalec.

MEDNARODNO SODELOVANJE- »Polymer Electrolytes and Non Noble Metal

Electrocatalysts for High Temperature PEMFuel Cells« v okviru EU 6 FP programa »Inte-grating and Strengthening of European Re-search Area« STREP projekt NMP3-CT-2006-033228 (Akronim: APOLLON-B). Projekt trajaod 01. 10. 2006 do 01. 10. 2009, koor-dinator projekta na KI je dr. Stanko Ho~evar.

- »Co-processing of upgraded bio-liquids instandard refinery units« (akronim: BIOCOUP)v okviru EU 6 FP- Energy 2006 -2011 pog.[t. 3518312 (SES6), koordinatorka projektana KI je dr. Ljudmila Fele @ilnik.

171


MAJOR EQUIPMENT- HPLC + ChemStation (HP)

- several GCs with TCD, FID and MS detector(Agilent)

- TOC analyzers in liquid and solid samples(Tekmar/Dohrmann)

- several batch CST, trickle-bed and fixed-bedlaboratory reactors with data acquisition andcontrol units

- 600 W fuel cell test station with HP VEEOneLab software-based data acquisition andcontrol unit

- LabMax-ReactIR 1000 reactor and real-timereaction analysis system (Mettler Toledo)

- Computerized system for determintion oftextural and adsorption properties of cata-lysts and solid materials (Micromeritics, modelASAP 2020)

- Automated system for heterogeneous cata-lysts characterization (Micromeritics, modelAutochem II 2920)

- Mass spectrometer (Pfeiffer Vacuum, modelThermostar)

- Computerized continuous-flow rector system

POMEMBNI IN[TRUMENTI IN OPREMA- ra~unalni{ko voden teko~inski kromatograf

(HP)

- ve~ plinskih kromatografov s TCD, FID in MSdetektorjem (Agilent)

- analizatorja vsebnosti ogljika v teko~ih intrdnih vzorcih (Tekmar/Dohrmann)

- ve~ me{alnih {ar`nih, kapalnih in cevnihreaktorjev s strnjenim slojem opremljenih ssistemi za nadzor in zajemanje podatkov

- 600 W sistem za testiranje gorivnih celic zra~unalni{kim vodenjem (HP VEE OneLab)

- LabMax-ReactIR 1000 me{alni {ar`ni reaktors sistemom za IR analizo reakcije v realnem~asu (Mettler Toledo)

- ra~unalni{ko vodeni sistem za dolo~evanjeteksturalnih in adsorpcijskih lastnostikatalizatorjev in trdnih materialov (Micro-meritics, model ASAP 2020)

- avtomatizirani sistem za karakterizacijoheterogenih katalizatorjev (Micromeritics,model Autochem II 2920)

- masni spektrometer (Pfeiffer Vacuum, modelThermostar)

SLIKA 4:

TEM posnetek nanodelca PtM3/C katalizatorja.

FIGURE 4:

TEM micrograph of PtM3/C electrocatalyst nano-

particle.

172


»Microactivity Reference« for studies of two-and three-phase catalytic reactions at tem-peratures up to 750 degrees C and pressuresup to 100 bar (PID Eng&Tech, Spain).

- Perkin Elmer Spectrum 100 DRIFT spectr-ometer with Pike Technologies cell for in situ

IR spectroscopy research of catalyzedreactionsj

EDUCATION AND IMPORTANT VISITS- Dr. Menderes Levent from Faculty of Engi-

neering, Karabuk University, Turkey, spent 3months (from 15.06. to 15.09.) as visitingscientist at the Laboratory of Catalysis andChemical Reaction Engineering, National In-stitute of Chemistry. Dr. Levent is holdingPh.D. from Atatürk University in Erzurum,Turkey; he is specialist in the field of fuel re-forming process development.

- Prof. Dr. Tapio O. Salmi from the Centre ofProcess Chemistry at the University of Turku,Finland, has visited the Laboratory of Cataly-sis and Chemical Reaction Engineering, Na-tional Institute of Chemistry. On 23. 4. 2009he delivered a lecture titled »Gas-phasemicroreactors – preparation, kinetics and re-actor modelling«.

- ra~unalni{ko vodeni, kontinuirni reaktorskisistem »Microactivity Reference« za {tudijdvo- in trifaznih katalitskih reakcij pritemperaturah do 750 stopinj Celzija in tlakihdo 100 bar (PID Eng&Tech, [panija)

- Perkin Elmer Spectrum 100 DRIFT spektro-meter s Pike Technologies celico za in situ IRspektroskopske raziskave kataliziranih reakcij

IZOBRA@EVANJE IN OBISKI / GOSTOVANJA- V ~asu od 15.06. do 15.09. je bil na {tu-

dijskem izpopolnjevanju dr. Menderes Levents Fakultete za inènirstvo (strojno inènirstvo)Univerze v Karabuku, Tur~ija. Dr. Levent jedoktoriral na Univerzi Atatürk v Erzurumu,Tur~ija in je specialist na podro~ju razvojaprocesov za pridobivanje sintezneg plina zreformingom goriv.

- Prof. dr. Tapio O. Salmi s Centra za procesnokemijo Univerze v Turku, Finska, je 23. 4. 2009gostoval z in{titutskim predavanjem znaslovom »Gas-phase microreactors – prepa-ration, kinetics and reactor modelling«.

173

Laboratorij za strukturo biomolekulLaboratory of Biomolecular Structure

L14Laboratorij za strukturo biomolekul

Laboratory of Biomolecular Structure

VODJA / HEADdr. Franc Avbelj

RAZISKOVALCI / RESEARCHERSdoc. dr. Simona Goli~ Grdadolnikdoc. dr. Joè Grdadolnikakad. prof. dr. Du{an Hadìdr. Darko Kocjan

MLADI RAZISKOVALCI /YOUNG RESEARCHERSMartina Glu{i~Andreja Mirti~Mihael Sim~i~

TEHNI^NO OSEBJE / TECHNICAL STAFFSilva Zagorc

174


PODRO^JA DEJAVNOSTIZvitje proteinov (“protein folding”):- Mehanizem

- Termodinamika

- Kinetika

Nekovalentne interakcije:- Vodikova vez

- Elektrostatika

- Solvatacija

- van der Waalsove sile

- Hidrofobne interakcije

- Konformacijska entropija

Hierarhi~na zgradba proteinov:- Sekundarne

- Super-sekundarne

- Terciarne strukture

Nestrukturirani proteiniRazli~na stanja proteinov:- Denaturirana stanja

- Amiloidna vlakna

- Metastabilna stanja

Simulacije zvitja proteinov:- Simulacije Monte Carlo

- Molekulska dinamika

RESEARCH ACTIVITIESProtein folding:- Mechanisms

- Thermodynamics

- Kinetics

Noncovalent interactions:- Hydrogen bonding

- Electrostatics

- Solvation

- van der Waals forces

- Hydrophobic interactions

- Conformational entropy

Hierarchic protein structure:- Secundary structures (conformational pref-

erences)

- Supersecundary structures

- Tertiary structure

Unstructured proteinsVarious protein states:- Denatured states

- Amyloid fibrils

- Metastable states

175


Napovedovanje sekundarnih in tridimenz-ionalnih struktur proteinovNMR spektroskopija biomolekul in biomo-lekularnih kompleksov:- Tridimenzionana struktura

- Dinami~ne lastnosti

- Interakcije ligand-receptor

- Interakcije u~inkovina-membrana

Vibracijska spektroskopija biomolekul:- Infrarde~a spektroskopija

- Ramanska spektroskopija

Na~rtovanje peptidov- “peptide design”Kvantna kemija majhnih modelnih siste-mov

BIBLIOGRAFIJA9 izvirnih znanstvenih ~lankov1 samostojni strokovni sestavek ali poglavje

v monografski publikaciji1 objavljeni znanstveni prispevek na

konferenci (vabljeno predavanje)11 objavljenih povzetkov znanstvenih

prispevkov na konferencah1 patentna prijava1 kon~no poro~ilo o rezultatih raziskav1 diploma1 magisterij

GLAVNI DOSE@KI V LETU 2009- Potrditev neveljavnosti principa aditivnosti

peptidnih skupin pri analizi termodinamikezvitja proteinov.

Nedavno kalorimetri~no izmerjene solvata-cijske entalpije nekaterih dipeptidnih analo-gov so potrdile na{o hipotezo, da principaditivnosti ne velja za interakcije peptidnihskupin z vodo. Glavna posledica neveljavnostiprincipa aditivnosti je, da je vrednostsolvatacijske entalpije peptidne vezi, ki jenajpomembnej{i parameter pri analizitermodinamike zvitja proteinov, popolnomanapa~na. Kot testni sistem smo uporabilieksperimentalno dolo~ene hitrosti izmenjavevodika na peptidnih vezeh. Ra~uni pokaèjo,

Simulations of the protein folding andmisfolding processes:- Monte Carlo simulations

- Molecular dynamics

Predictions of secondary and three-di-mensional protein structuresNMR spectroscopy of biomolecules andbiomolecular complexes:- Three-dimensional structure

- Dynamical properties

- Interactions ligand-receptor

- Interactions drug-membrane

Vibrational spectroscopy of biomolecules:- Infrared spectroscopy

- Raman spectroscopy

Peptide designQuantum chemistry of small model sys-tems

BIBLIOGRAPHY9 Original Scientific Articles1 Independent Professional Component

Part in a Monograph1 Published Scientific Conference Contribu-


tion Abstracts1 Patent Application1 Final Research Report1 Undergraduate Thesis1 Master’s Thesis

ACHIEVEMENTS IN 2009- Confirmation of our hypothesis that the prin-

ciple of group additivity of peptide groupscannot be used to study thermodynamics ofprotein folding.

Recent calorimetric measurements of the sol-vation enthalpies of some dipeptide analogsconfirm our earlier prediction that the prin-ciple of group additivity is not valid for theinteraction of the peptide group with water.We examine the consequences for under-

176


da je napaka predvsem posledica zane-marjanja vpliva sosednjih NHCO skupin.Eksperimentalni podatki hitrosti izmenjavevodika iz leta 1972 potrjujejo, da je solva-tacijska prosta energija mo~no odvisna odsosednjih NHCO skupin. Efekt sosednjihskupin na hitrosti izmenjave vodika so vpreteklosti obravnavali kot induktivni efekt.Na{i ra~uni pa so pokazali, da je vplivsosednjih NHCO skupin posledica solvatacije,ki jo je mogo~e izra~unati z enostavnimelektrostatskim modelom DelPhi in fiksnimiparcialnimi naboji.

- Eksperimentalni dokaz obstoja hidratacijskesile dolgega dosega v hidratiranih fosfo-lipidnih dvoslojih.

Z ATR infrarde~o spektroskopijo smo {tudiralivpliv lamelarne strukture fosfolipidov nastrukturo in dinamiko vode ujete v ve~plastnihdvoslojih. Iz analize oblike in frekvence HOHvzdol`nega valen~nega nihanja v spektrihfosfolipidnih filmov s prese`kom vode, lahkozaklju~imo, da lamelarna struktura oslabiHOH…OH

2 vodikove vezi in spremeni

strukturo vode, ki je ujeta v dvojnih plastehfosfolipida. Vzrok za opisane spremembe smopripisali hidratacijski sili dolgega dosega. Takoje celotna hidratacijska sila sestavljena iz dvehprispevkov. Prvi prispevek je kratkega dosegain odbijajo~, medtem ko je drugi prispevekprivla~na sila dolgega dosega. Slednja sila jeprevladujo~a v fosfolipidnih dvoslojnihsistemih v primeru prese`ka vode. Spoznanjeo obstoju privla~ne sile dolgega dosega vdvoslojnih sistemih omogo~a bolj{e razume-vanje vloge hidratacijske sile v membranah.

- Ramanska {tudija kratke vodikove vezi vmonokristalu dihidrata oksalne kisline.

Izmerili smo polarizirane ramanske spektreα-polimorfa kristalov dihidrata oksalne kisline.Ramanski spekter smo interpretirali s pomo~joperiodi~nega DFT ra~una in z uporaboprograma CRYSTAL06 ter s primerjavo zinfrarde~imi spektri polikristalini~negadihidrata oksalne kisline. Pri nihanjih, kjer je

standing the properties of peptide solvation.A major consequence is that the current valueof the peptide solvation enthalpy, which is abasic parameter in analyzing the energeticsof protein folding, is seriously wrong. Elec-trostatic calculations of solvation free ener-gies provide an estimate of the size and na-ture of the error. Peptide hydrogen exchangerates provide an experimental approach fortesting the accuracy of the solvation freeenergies of peptide groups found by electro-static calculations. These calculations empha-size that ignoring electrostatic interactionswith neighboring NHCO groups should be amajor source of error. Results in 1972 forpeptide hydrogen exchange rates demon-strate that peptide solvation free energies arestrongly affected by adjoining NHCO groups.In the past the effect of adjoining peptidegroups on the exchange rate of a peptideNH proton was treated as an inductive ef-fect. The effect can be calculated, however,by an electrostatic model DelPhi with fixedpartial charges and a continuum solvent.

- Experimental evidence of long-range hydra-tion force in phospholipids bilayers.

We probed the effect of multi-bilayer lipidfilms on the structure and dynamics of inter-lamellar water between bilayers by using in-frared spectroscopy. In the present paper itwas shown that the effect of interlamellarthickness on the structure of interlamellarwater confined between lipid bilayers pre-pared in excess water can be studied by com-parison of the shape and position of the OHstretching band in infrared ATR spectra. Sev-eral interesting conclusions follow from ourwork. H-bonding is weakened in water be-tween lipid bilayers in excess water. Moreo-ver, the water structure is perturbed through-out the interlamellar space. Our results im-ply that besides repulsive short range hydra-tion force, another long-range contributionto the hydration force due to the restructur-ing of interlamellar water at larger interla-mellar distances should be added. In the case

177


anharmoni~nost majhna, smo dobili ujeman-je med izra~unanimi in izmerjenimi frek-vencami. Razlike pa so se pojavile pri nihanjih,kjer so prevladovali anharmoni~ni efekti.Najbolj izrazit trak, ki ima vse karakteristikemo~no anharmoni~nega nihanja, je {irokaabsorpcija, ki se razteza med 2000 cm-1 in1200 cm-1. Pravo nasprotje pa predstavljajoostala interna nihanja skupin v oksalni kislini.Ozke trakove smo pripisali valen~nemunihanju C=O skupine, H

2O stri`nemu nihanju

in sklopljenemu nihanju med COH pre~nimnihanjem in C-O valen~nim nihanjem.Izotopski efekt je potrdil predlagano ozna-~itev nihanj. Devteracija pa ni znatnospremenila {irokega traku, ki pripada OHvalen~nemu nihanju. Ta neob~utljivost naizotopski efekt nam razkriva grobo oblikopotenciala, ki je odgovoren za dinamikoprotona. Ima obliko dvojnega asimetri~negaminimuma z zelo nizko bariero. Izra~unnormalnih koordinat pokaè na mo~nozastopanost HOH pre~nega nihanja v ostalihinternih in fononskih nihanjih.

- Nov vpogled v na~rtovanje protibakterijskihu~inkovin osnovan na strukturno-dinami~nih{tudijah kompleksov novih ligandov z MurDligazo (v sodelovanju z Lek d.d. in L17 KI).

S kombinacijo NMR metod in ra~unalni{kihsimulacij molekularne dinamike smo dolo~ili

of weaker water-water H-bonds the work oftransferring water from the inter-membranespace to a bulk water phase, which is pro-portional to the hydration force, will be nega-tive, and so the whole hydration force willbe attractive. Since biological membranesinteract in an excess of water, this findinghas far reaching consequence and helps toshed some light on the understanding ofhydration forces between membranes.

- Study of short hydrogen bond in mono-crys-tal of oxalic acid dihydrate by Ramanspectroscopy.

Polarized Raman spectra of single crystals ofthe α-polymorphs of protonated and deute-rated oxalic acid dihydrate were recorded. Theinterpretation of the spectra is assisted by theperiodic DFT calculation using the CRYSTAL06program and by comparison with the infra-red spectra of polycrystalline material. Theagreement between the calculated and ob-served band frequencies is fair in the case oflow anharmonicity modes, but marked dif-ferences appear with the stretching modesthat are strongly anharmonic. A very broadfeature extending between ~2000 and 1200cm-1 is attributed to this mode. Notable isthe topping of this feature by distinct bandsthat can be attributed to C=O stretching, H

2O

scissoring and COH bending coupled to C-O

SLIKA 1:

Izra~unani 2-D sinhroni (levo) in asinhroni (desno)

spekter temperaturne meritve alanin dipeptida v

DMSO v obmo~ju amidnih III trakov.

FIGURE 1:

Calculated 2-D synchronous (left) and asynchronous

(right) spectra of temperature measurement of

alanine dipeptide in DMSO (amin).

178


na~in vezave serije novih derivatov naftalen-N-sulfonil-D-glutaminske kisline na ligazoMurD, ki je atraktivna proteinska tar~a zarazvoj novih antibiotikov. Pokazali smo, dadodatne hidrofobne interakcije ligand-receptor pove~ajo inhibitorno aktivnost novihligandov in definirali molekularne segmente,ki jih tvorijo. Prepoznali smo konformacijskofleksibilnost novih inhibitorjev v vezavnemmestu encima in dolo~ili njen vpliv naposamezne interakcije ligand-receptor.Ugotovili smo, da je stopnja fleksibilnostipovezana s specifi~nimi elementi molekularnestrukture ligandov in z razlikami v njihoviinhibitorni aktivnosti. [tudija dinami~nihlastnosti kompleksov ligandov z MurDreceptorjem lahko bistveno nadgradi racio-nalno na~rtovanje novih protibakterijskihu~inkovin osnovano le na {tudijah rigidnekristalne strukture.

- Reakcijski mehanizem kislinsko kataliziranepretvorbe N-tritilamlodipina v amlodipinbenzensulfonat (v sodelovanju z Lek d.d. inL13 KI).

Amlodipin je mo~an blokator kalcijevihkanalov z dolgotrajnim u~inkom, ki seuporablja v obliki benzensulfonske soli zaznièvanje previsokega tlaka in kot proti-ishemi~na u~inkovina. V originalnem proiz-vodnem postopku so amlodipinovo prosto

stretching. The assignments are supportedby isotope effects. However, deuteration doesnot notably affect the frequency limits of thebroad OH stretching band; this suggests thatthe potential governing the proton dynam-ics is of the asymmetric double minimum typewith a very low barrier. The calculated nor-mal coordinates show a strong participationof the bending modes of water molecules inalmost all internal acid motions as well as inthe external phonons.

- New insight into design of antibacterial drugsbased on structure-dynamic studies of com-plexes of novel ligands with MurD ligase (col-laboration with Lek Pharmaceuticals d.d. andL17 NIC).

The binding mode of naphthalene-N-sulfonyl-D-glutamic acid derivatives, novelMurD ligase inhibitors was determined us-ing a combination of NMR methods andtheoretical simulations of molecular dynam-ics. The MurD ligaze is an attractive proteintarget for development of novel antibiotics.The importance of hydrophobic ligand-receptor interactions for increased inhibitoryactivity of novel ligands was specified and thesegments of molecular structure that are re-sponsible for them were identified. NMR ex-periments indicate conformational flexibilityof bound ligands, which was further exam-

SLIKA 2:

Izra~unani 3-D sinhroni (levo) in asinhroni (desno)

spekter temperaturne meritve alanin dipeptida v

DMSO v obmo~ju amidnih III trakov.

FIGURE 2:

Calculated 3-D synchronous (left) and asynchronous

(right) spectra of temperature measurement of

alanine dipeptide in DMSO (amide III region).

179


bazo pripravili po obi~ajnem kemijskempostopku, o~istili in potem pretvorili vfarmacevtsko obliko soli z benzen-sulfonskokislino v enostavni kemijski reakciji s prenosomprotona v etanolu. V industrijsko za{~itenempostopku (Leka d. d.) so se namenomaizognili sintezi in izolaciji proste baze, takoda so najprej sintetizirali N-tritil-amlodipin v~isti obliki. Potem so v enem samemsintetskem koraku izvedli detritilacijo zbenzensulfonsko kislino v metanolu alietanolu in pridobili kon~ni produkt v oblikisoli. Izvedli smo podrobne HPLC analizedetritilacije N-tritil-amlodipina pod pogoji, kiso bili blizu pogojem industrijskega postopkasinteze amlodipin benzensulfonata. UjemanjeArrheniusovih parametrov med tem proce-som in odcepitvijo substituirane tritilneskupine N-tritil-alkilaminov v vodnem medijunakazuje podobne reakcijske mehanizme.NMR eksperimenti potrjujejo HPLC {tudijokinetike in dodatno podajo podrobnostikislinsko katalizirane protonsko/devterijskeizmenjave na 4-aril-1,4-dihidropiridinskemjedru z reverzibilno tvorbo iminijevega ionapri N-tritilamlodipinu in amlodpinu, kispremlja detritilacijo.

- Priprava in dolo~itev struktur oksidativnihrazgradnih produktov atorvastatina (vsodelovanju z Lek d.d. in NMR centra).

Atorvastatin pripada druìni statinov, kizmanj{ajo sintezo holesterola v jetrih skompetitivno inhibicijo HMG-CoA reduktaze.Ta biosintetski korak dolo~a celotno hitrostsinteze holesterola. Razvili smo metode zapripravo in izolacijo {tirih oksidativnihrazgradnih produktov. Pripravili smo eksperi-mentalne pogoje, ki stimulirajo nastanekderivatov atorvastatina. Ti so enaki tistim, kinastanejo pri razgradnji atorvastatina v trdniobliki pri normalnih zra~nih pogojih. Izolacijooksidativnih razgradnih produktov smo izvedlis preparativno HPLC kromatografijo v ve~zaporednih korakih. Z metodami HPLC/MS,MS visoke resolucije in 1D in 2D NMR smo

ined by unrestrained molecular dynamicsimulations. The results revealed the differ-ing degrees of ligand flexibility and their ef-fect on particular ligand-enzyme contacts.The degree of conformational flexibility de-pends on the specificity of the ligand mo-lecular structure and adaptability within thebinding site and can be related to the differ-ences in the activity of novel inhibitors. Theinsight into dynamic properties of ligand-MurD complexes can significantly upgradethe drug design studies that are based solelyon the static crystal structures.

- Reaction mechanism of the acid catalyzedtransformation of N-tritylamlodipine intoamlodipine benzensulfonate (collaborationwith Lek Pharmaceuticals d.d. and L13 NIC).

Amlodipine is a potent and long-acting cal-cium channel blocker used as its benze-nesulfonate salt as an anti-ischaemic andantihypertensive agent. In the original manu-facturing process the amlodipine free base isprepared by conventional methods, purified,and then converted into the pharmaceuticalsalt form with benzenesulfonic acid in a sim-ple proton transfer reaction in ethanol. Inpatented industrial procedure by Lek Phar-maceuticals which purposefully avoids theformation and isolation of the free base, N-tritylamlodipine is first synthesized in pureform with the N-tritylamino function in place.Then, in a single operation, N-tritylamlodipineis deprotected using benzenesulfonic acid inmethanol or ethanol to give the final prod-uct as the salt directly. Detailed product analy-ses by HPLC of the detritylation of N-tritylamlodipine under conditions were de-signed to approximate an industrial methodof production of amlodipine benzene-sulfonate. The similarities between Arrheniusparameters of this reaction and those ofcleavage of the substituted trityl group fromN-tritylalkylamines in aqueous solution indi-cate closely similar mechanisms. The NMRexperiments corroborate the HPLC kinetics

180


dolo~ili strukturo. Vsi razgradni produktinastanejo z oksidacijo pirolnega obro~a.Najbolj verjeten reakcijski mehanizem jetvorba endoperoksidnega intermediata znadaljnjimi preureditvami in zaklju~nimnuklefilnim napadom 5-hidroksilne skupineheptanojskega fragmenta. Navkljub obse`niliteraturi atorvastatinskih ne~isto~ smo prviporo~ali o strukturi treh derivatov.

MEDNARODNO SODELOVANJE- Evropski projekt: FP7-2009-REGPOT-1, AR-

CADE, {t. 245866 (Partner doc. dr. S. Goli~Grdadolnik).

- Slovensko-ciprski bilateralni projekt: Odkr-ivanje fenomena zvitja proteinov prekokonformacijske analize majhnih linearnihpeptidov (nosilca doc. dr. S. Goli~ Grdadolnikin prof. dr. T. Mavromoustakos).

- Slovensko-hrva{ki bilateralni projekt: [tudijpreferen~nih konformacij peptidov v vodnihraztopinah z uporabo vibracijske spektro-skopije (nosilec doc. dr. Joè Grdadolnik).

SODELOVANJE Z INDUSTRIJSKIMIPARTNERJISodelujemo z Lek d.d. Ljubljana in Krka d.d.Novo mesto. Razvijamo nove metode, kiomogo~ajo bolj{e in natan~nej{e vrednotenjevibracijskih spektalnih parametrov. Z uporabovibracijske spektroskopije smo analiziraline~isto~e, dolo~evali kristalne polimorfe instopnjo kristalini~nosti, dolo~evali tipe in jakostinterakcij ter kvantitativno dolo~evali vsebnostkomponent v zmeseh. Raziskovali smo vrstepresolitve u~inkovin v prisotnosti pomo`nihsnovi. S firmo Lek d.d. sodelujemo pri razvojunovih u~inkovin (glej Glavne dose`ke).

POMEMBNI IN[TRUMENTI IN OPREMA- FT-IR spektrometer Bruker IFS 66/S,

- FT-IR in FT-Raman spektrometer Perkin Elmer2000,

results and additionally provide details of theacid-catalysed protium/deuterium exchangeat C6-CH3 of the 4-aryl-1,4-dihydropyridinemoiety through reversible formation of animinium ion in both N-tritylamlodipine andamlodipine which accompanies the detri-tylation.

- Preparation and structure determination ofoxidative degradation products of ator-vastatin (collaboration with Lek Pharmaceu-ticals d.d. and NMR Centre).

Atorvastatin belongs to the chemical groupof statins which reduce the production ofcholesterol in the liver by the competitive in-hibition of HMG-CoA reductase, the rate-lim-iting enzyme in the biosynthesis of choles-terol. We developed methods for the prepa-ration and isolation of four oxidative degra-dation products of atorvastatin. Experimen-tal conditions were established which stimu-late the production of atorvastatin derivatives,which are the same compounds that appeardue to the degradation of atorvastatin in thesolid form exposed to normal air conditions.The isolation of oxidative degradation prod-ucts was carried out with preparative HPLCapplying several separation steps. The liquidchromatography coupled with a massspectrometer (LC-MS), high resolution MS(HR-MS), 1D and 2D NMR spectroscopymethods were applied for the structure elu-cidation. All degradants are due to the oxi-dation of the pyrrole ring. The most prob-able reaction mechanism is intermediateendoperoxide formation with subsequentrearrangement and nucleophilic attack by the5-hydroxy group of the heptanoic fragment.Three out of the four atorvastatin degradantswere novel compounds, reported for the firsttime in the extensive literature reports onatorvastatin and its impurities and degra-dants.

181


- Ra~unalni{ki sistem,

- Suha komora Braun,

- Diamantna ATR celica,

- Celica za visoke pritiske.

INTERNATIONAL COLLABORATION- European project: FP7-2009-REGPOT-1, AR-

CADE, Grant no. 245866 (Partner doc. dr. S.Goli~ Grdadolnik).

- Slovenian-Cypriot bilateral project: Approach-ing the Protein Folding through Conforma-tional Analysis of Small Linear Peptides (prin-cipal investigator doc. dr. S. Goli~ Grdadolnikand prof. dr. T. Mavromoustakos)

- Slovenian-Croatian bilateral project: Study ofPreferential Conformations of Peptides inSolution by Applying Vibrational Spectro-scopy (principal investigator doc. dr. JoèGrdadolnik).

COLLABORATION WITH INDUSTRIAL PART-NERSWe cooperate with Lek d.d., Ljubljana and Krkad.d. Novo mesto. We are developing new meth-ods for better and faster evaluation of vibra-tional spectral parameters. We study the typeof various crystal isomorphs, the level of crys-tallinity, strength of interactions, and forma-tion of different salts of drugs in the presenceof auxiliary substances. We analyzed the impu-rities and quantitatively determine constitutionsof various mixtures. We cooperate with Lek d.d.in developing new drugs (see above).

MAJOR EQUIPMENT- FT-IR spectrometer Bruker IFS 66/S,

- FT-IR in FT-Raman spectrometer Perkin Elmer2000,

- Computer cluster,

- Glove-box Braun,

- Diamond ATR cell,

- High-pressure cell.

182


183

Nacionalni center za NMR spektroskopijo visoke lo~ljivostiNational Centre for High Resolution NMR Spectroscopy

L15Nacionalni center za NMR spektroskopijovisoke lo~ljivosti

National Centre for High ResolutionNMR Spectroscopy

VODJA / HEADprof. dr. Janez Plavec

RAZISKOVALCI / RESEARCHERSdr. Igor Zhukovdr. Primo` [ketdr. Mirko Cevecdr. Simona Goli~ Grdadolnik (delno / partly)dr. Gregor Mali (delno / partly)

MLADI RAZISKOVALCI /YOUNG RESEARCHERSPeter Podbev{ekMarko TrajkovskiMartina Lenar~i~

TEHNI^NO OSEBJE / TECHNICAL STAFFAleksandar Ga}e{aDamjan MakucGregor IlcRada Drnov{ek (delno / partly)

184


PODRO^JA DEJAVNOSTINMR center opravlja vlogo nacionalnegainfrastrukturnega centra. V program delovanjaNMR centra v letu 2009 so bile vklju~ene NMRmeritve in raziskave za vse uporabnike, ki le tepotrebujejo in uporabljajo pri svojem razis-kovalnem in razvojnem delu v okviru osnovnihin aplikativnih raziskav in projektov za industrijoali v industriji sami.Raziskave v NMR centru so obsegale:- {tudij struktur oligomernih fragmentov

nukleinskih kislin ter konformacijskih spre-memb gradnikov DNK ob interakciji skovinskimi ioni,

- {tudij struktur in dinamike proteinov, zvijanjaproteinov in molekularnih interakcij peptidovz lipopolisaharidi,

- {tudij interakcij med ligandi in receptorjem,

- {tudij struktur in dinamike antibiotikov vpovezavi z njihovim biolo{kim u~inkom,

- raziskave struktur in dinamike organskihmolekul, detekcijo in karakterizacijo reaktivnihintermediatov pri reakcijah organskih inorganokovinskih spojin,

- {tudij naravnih produktov,

- {tudij sprememb v eritrocitih med bole-zenskimi stanji,

RESEARCH ACTIVITIESSlovenian NMR centre is a national facility opento academic researchers and researchers fromindustrial partners who co-financed the pur-chase of NMR spectrometers, as well as to thethird parties which require the use of high-fieldhigh resolution NMR spectroscopy in solutionor solid state in their research. The researchprogram for 2009 comprised NMR studies andmeasurements for academic institutions andresearchers from industrial partners. Researchprogram of NMR centre includes data acquisi-tion and interpretation for those who applyNMR in their research as part of their researchand development projects in academic institu-tions or in industry. Annual research programis discussed and approved by the Scientificcouncil of NMR centre.Research activities of NMR centre included stud-ies of:- structure of oligomeric nucleic acids frag-

ments and conformational changes in DNAupon interaction with metal ions,

- protein structure and dynamics, protein fold-ing and molecular interactions of peptideswith lipopolysaharides,

- ligand-receptor interactions,

185


- {tudij struktur in konformacijskih ravnoteìjmetabolitov v raztopini in v trdnem,

- dolo~anje neèlenih stranskih in razgradnihproduktov v zdravilih,

- karakterizacijo kemijskih struktur poroznihmaterialov na fosfatni osnovi in strukturnihsprememb v procesu hidrotermalne sintezezeolitov,

- {tudij struktur in ~istosti polimernih mate-rialov, vsebnosti stranskih produktov polime-rizacije, mehanizmov polimerizacije, lastnostipolimerov z na~rtovano makromolekularnostrukturo,

- dolo~anje kvalitete ter geografskega poreklaslovenskih vin.

Program dela NMR centra za leto 2009 jeobravnaval in potrdil Programski svet NMR cen-tra. V letu 2009 je delo NMR centra na KIpotekalo v okviru vsaj 69 programov inprojektov. Raziskave v okviru NMR centra sopotekale v sodelovanju z raziskovalci naslednjihdoma~ih institucij, ki so soustanoviteljice insovlagateljice v nakup instrumentov NMR cen-tra: KI, IJS, Fakultete za farmacijo UL, Fakulteteza kemijo in kemijsko tehnologijo UL inKmetijskega in{tituta Slovenije. V zadnjih letihsmo sodelovanje NMR centra na KI raz{irili nauporabnike z In{tituta za hmeljarstvo inpivovarstvo Slovenije, Biotehni{ke fakultete,Medicinske fakultete in Naravoslovnotehni{kefakultete UL.Instrumenti so na razpolago vsem ustanovamin podjetjem, ki jih potrebujejo pri svojem delu.Podjetja Lek, Krka in Helios jih kot sovlagateljipri nakupu osnovne opreme NMR centrauporabljajo pri rutinski analitiki in v okvirusvojega raziskovalno-razvojnega dela. V letu2009 so instrumente in usluge NMR centra naKI uporabljali tudi raziskovalci iz podjetij Pliva,TKK Srpenica, Melamin, Eurosol, Fenolit,Savatech, Narodni muzej Ljubljana in ZRS Bistra.Med 11. in 15. februarjem 2009 smo na Oto~cuorganizirali prvega v seriji simpozijev z naslovomMagnetic Moments in Central Europe (MMCE).Simpozij je omogo~il izmenjavo znanja in

- structure and dynamics of antibiotics in rela-tion with their biological effects,

- structure and dynamics of organic molecules,detection and characterization of reactiveintermediates in reactions of organic andorganometallic compounds,

- natural products,

- changes in erythrocytes during disease,

- structure and conformational equilibria ofmetabolites in solution and in solid state,

- determination of byproducts in pharmaceu-ticals and their metabolites,

- structural characterization of phosphatebased porous materials and structuralchanges in the process of hydrothermal syn-thesis of zeolites,

- structure and purity of polymers, byproductsof polymerization, mechanisms of polymeri-zation and properties of polymers with de-signed macromolecular structure,

- determination of authenticity, quality andorigin of Slovenian wines.

In 2009 the cooperation between various re-search groups and NMR centre at NIC involvedover 69 basic, applied and industrial projectsas well as international research projects. Re-search was conducted by the following aca-demic institutions that are cofounders andcoinvestors into equipment of NMR centre:National Institute of Chemistry, Institute JozefStefan, Faculty of Pharmacy of University ofLjubljana, Faculty of Chemistry and ChemicalTechnology of University of Ljubljana, and Ag-ricultural Institute of Slovenia. In the last fewyears cooperation of NMR centre at NIC hasbeen extended to The Slovenian Institute forHop Research and Brewing, Faculty of NaturalSciences and Engineering of University ofLjubljana, Faculty of Biotechnology and Medi-cal Faculty of University of Ljubljana.NMR spectrometers are available to all institu-tions and companies which apply NMRspectroscopy at their R&D. Companies Lek, Krkaand Helios use NMR spectrometers as analyti-

186


izku{enj na podro~ju moderne NMR spektro-skopije ter neposredno povezovanje teorije inprakse. Tematika simpozija je pokrivala razvojnovih pulznih sekvenc za snemanje NMReksperimentov, kakor tudi uporabo NMR metodv raztopinah in trdnem na razli~nih podro~jihkemije, vklju~no z organsko, bioorgansko,farmacevtsko, anorgansko, analiti~no kemijo terbiokemijo in kemijo makromolekul. Simpozij jebil izredno uspe{en dogodek. Podrobnej{ipodatki o simpoziju so na medmre`ju nanaslovu http://www.nmr.ki.si/mmce2009.Pomemben vidik delovanja NMR centra jenjegova izobraèvalna vloga. NMR center nudizbiranje in interpretacijo NMR spektrov prikonkretnih strukturnih problemih v okviruraziskovalnih nalog, diplomskih del, magisterijevin doktoratov. V letu 2009 je bilo v sodelovanjuraziskovalnih skupin z NMR centrom na KIopravljenih ve~je {tevilo diplomskih nalog indoktorskih disertacij, od katerih so bile nekaterenagrajene (Krkine nagrade, Preglova nagrada,Nagrada Maksa Samca).

BIBLIOGRAFIJA12 izvirnih znanstvenih ~lankov2 poljudna ~lanka2 samostojna znanstvena sestavka ali

poglavji v monografski publikaciji2 objavljena znanstvena prispevka na

konferencah (vabljeni predavanji)21 objavljenih povzetkov znanstvenih

prispevkov na konferencah8 predavanj na tujih univerzah4 prispevki na konferencah brez natisa5 vabljenih predavanj na konferencah brez

natisa3 diplome1 doktorat1 uredni{tvo revije

GLAVNI DOSE@KI V LETU 2009- Raziskovalni dose`ki, ki so nastali v sode-

lovanju NMR centra z raziskovalnimi labora-toriji in skupinami {irom Slovenije, so biliobjavljeni v preko 45 publikacijah v revijah z

cal tool as well as in their research and devel-opment projects. In 2009 NMR centre offeredservices and help to companies Melamin, Plivaand TKK.Instruments are available for companies thatneed them for their work. Companies Lek, Krkaand Helios use them at routine analytics andfor their research and development. In 2009facilities in the NMR centre were used by re-searchers from companies Pliva, TKK Srpenica,Melamin, Eurosol, Fenolit, Savatech, Nationalmuseum Ljubljana and ZRS Bistra.Between 11 and 15 February 2009 we organ-ised the first symposium Magnetic Moments inCentral Europe (MMCE). The symposium ena-bled exchange of knowledge and experience inthe field of modern NMR spectroscopy and adirect link between theory and practise. Theprogram of the symposium involved develop-ment of new pulse sequences for NMR experi-ments as well as use of NMR methods in solu-tion and solid state in different fields of chem-istry including organic, bioorganic, pharmaceu-tical, inorganic, analytical, biochemistry andchemistry of macromolecules. Symposium wasa very successful event. Additional details aboutthe symposium can be found online at http://www.nmr.ki.si/mmce2009.NMR centre plays important role in educationand training. NMR centre offers collection, andinterpretation of NMR spectra on specific struc-tural problems that are part of bachelor, mas-ter and doctoral thesis. In the year 2009 re-search groups in which NMR centre participatesmade a larger number of bachelor and doc-toral thesis, some of which were awarded (Krkaawards, Pregl award, Maks Samec award).

BIBLIOGRAPHY12 Original Scientific Articles2 Popular Articles2 Independent Scientific Component Parts

in Monographs2 Published Scientific Conference Contribu-


tion Abstracts

187


SLIKA 1:

Na~rtovanje topologij zvitja G-quadrupleksov na

osnovi konformacij gvaninov okoli glikozidne vezi. Z

analizo topologij G-kvadrupleksov smo napovedali

pravila zlaganja gvaninskih nukleotidov v oligo-

nukleotidni verigi. V shematskem prikazu topologije

G-kvadrupleksa, ki ga tvori zaporedje d¢G3TG

3T4G

3

T3G

3¥, smo zvitje kontrolirali z napovedano razpo-

reditvijo sin (rde~i kvadrati) in anti (rumeni kvadrati)

konformacij gvaninskih preostankov ter z dolìno in

posledi~no vrsto zank (v modri, rde~i in zeleni barvi).

Z gvanini bogata oligonukleotidna zaporedja igrajo

pomembno vlogo pri izraànju genov in v procesih

staranja, dognane zakonitosti pa pomenijo korak

naprej tudi pri na~rtovanju nanonapravic. Rezultati

{tudije so objavljeni v Angew. Chem. Int. Ed. 2009,

48, 9167).

FIGURE 1:

Design of a G-quadruplex topology through glyco-

sidic bond angles. Analysis of topologies of G-

quadruplexes has enabled us to propose rules of

stacking of guanine nucleotides within oligonucle-

otide chain. In schematic presentation of G-

quadruplex adopted by d¢G3TG

3T4G

3T3G

3¥, the fold-

ing was controlled by choosing the predicted posi-

tion of syn (red squares) and anti (yellow squares)

conformations of guanine residues as well as length

and subsequently type of connecting loop (in blue,

red and green colors). The achievement represents

an important step towards understanding and con-

trolling of G-quadruplex formation, which is of great

importance in controlling the processes of ageing,

gene expression and also designing nanodevices. The

results are published in Angew. Chem. Int. Ed. 2009,

48, 9167.

mednarodnim recenzentskim sistemom(seznam je dostopen na doma~i strani NMRcentra na naslovu www.nmr.ki.si). Veliko{tevilo teh dose`kov je bilo objavljenih vrevijah, ki segajo v vrh znotraj posameznihpodro~ij znanosti. Poleg tega smo svojerezultate predstavljali tudi na konferencah ins predavanji na razli~nih institucijah po vsemsvetu.

8 Invited Lectures at Foreign Universities4 Unpublished Conference Contributions5 Unpublished Invited Conference Lectures3 Undergraduate Theses1 Doctoral Dissertation1 Journal Editorship

188


- Za enega glavnih dose`kov leta 2009 {tejemouspeh na javnem razpisu in ustanovitevzavoda EN-FIST center odli~nosti, ki bo izvedelambiciozen program. NMR center odli~nostiza raziskave v biotehnologiji, farmaciji in fizikisnovi je bil izbran kot eden izmed osmihkonzorcijev, ki bodo v obdobju od 2009 do2013 na osnovi sredstev razpisa (85% EUsredstev in 15% deleà dràvnega prora~una)svojo energijo usmerjali v intenziviranjesodelovanja s partnerskimi podjetji. EN-FISTcenter odli~nosti se je usmeril v dve prioritetnipodro~ji raziskav in sicer podro~je zdravja inznanosti o ìvljenju ter podro~je naprednihnovih sinteti~nih kovinskih in nekovinskihmaterialov.

- S pomo~jo analize razporejenosti sin in antigvaninskih preostankov vzdol` skeletapoznanih struktur G-kvadrupleksov smorazvili metodologijo, ki omogo~a na~rtovanjeèlene topologije G-kvadrupleksa. Do sedajje bilo odkritje novega zvitja naklju~no. Zaprogramirano tvorbo objektov in nano-napravic na osnovi DNK pa èlimo siste-matizirati principe, ki predstavljajo osnovoprocesa zvijanja in omogo~ajo racionalnonapoved. Napoved zvitja v predvidenotopologijo smo eksperimentalno verificirali inpotrdili s sintezo oligonukleotida, ki smo mudolo~ili 3D strukturo z uporabo NMR vraztopini. Rezultati te {tudije so bili objavljeniv reviji Angew. Chem., Int. Ed. (2009, 48,9167-9170).

- DNA aptamer trombina (TBA), 15-mernioligonukleotid d¢G

2T2G

2TGTG

2T2G

2¥, se je v

prisotnosti 15NH4+ ionov zvil v prej poznano

strukturo antiparalelnega enomolekularnegaG-kvadrupleksa. êprav je nastali G-kvadru-pleks termodinamsko manj stabilen kot vprisotnosti K+ ionov, so konformacije zank intopologija zvitja enake. Po drugi strani,titracija z Na+ ioni v vodno raztopino TBAvodi do tvorbe ene glavne in ve~ manj{ih zvrstiG-kvadrupleksov. NMR v raztopini je omogo-~il lokalizacijo 15NH

4+ ionov med dva G-

IMPORTANT ACHIEVEMENTS IN 2009- Scientific achievements, which are the result

of cooperation of NMR centre with labora-tories and groups around Slovenia were pub-lished in over 45 publications in journals withinternational peer review evaluation proce-dure (complete list is available on NMR cen-tre’s home-page at www.nmr.ki.si). Severalof these publications were published in jour-nals which are at the top of the list withinindividual scientific fields. Our results werepresented at international meetings andseminars in many different institutionsaround the world.

- One of our most important achievements in2009 is success of our project proposal atthe public call and establishment of EN-FISTCentre of Excellence, which was founded torealize the ambitious program. NMR centreof excellence for research in biotechnology,pharmaceutical and physical substances wasselected as one of the eight consortia thatwill be funded for the period from 2009 to2013 (85% of EU funds and 15% of the na-tional budget). EN-FIST centre of excellencehas focused into two priority areas in thefields of health and life sciences and advancednew synthetic metallic and non-metallic ma-terials.

- Analysis of syn and anti orientations ofguanine residues along the skeleton of knownG-quadruplex structures enabled us to de-velop a formalism, which can be used to de-sign new G-quadruplex topologies with de-sired features in a rational way. Prediction offolding with predicted topology has beenexperimentally verified and confirmed by syn-thesis of oligonucleotide, whose 3D structurehas been determined by NMR in solution. Theresults of this study were published in Angew.

Chem., Int. Ed. (2009, 48, 9167-9170).

- The thrombin binding aptamer, 15-mer oli-gonucleotide d¢G

2T2G

2TGTG

2T2G

2¥, was

folded into the well known antiparallelunimolecular G-quadruplex in the presence

189


FIGURE 2:

The conformational preorganization and anion-in-

duced conformational changes of indole-based

receptors functionalized with an amide group at the

2-position and a variety of amide, urea and thiourea

moieties at the 7-position have been studied by the

means of NMR spectroscopy. NOE experiments

showed that anti–anti orientation across C2–C2a and

C7–N7a bonds is preferred for receptors in acetone

solution in the absence of anions. Anion interactions

result in considerable conformational changes and

syn–syn conformation of the C2 and C7 substituents

becomes predominant. Results of the study are pub-

lished in Makuc et al., Org. Biomol. Chem., 2009, 7,

3505.

SLIKA 2:

Z uporabo NMR smo {tudirali konformacijsko

predorganizacijo anionskih receptorjev na osnovi

indola, ki je substirutiran na mestih 2 in 7 ter

konformacijske spremembe, ki jih povzro~i vezava

anionov. NOE eksperimenti so pokazali, da je anti-

anti orientacija vzdol` C2–C2a in C7–N7a vezi v

receptorju preferirana v acetonski raztopini v

odsotnosti anionov. Interakcije z anioni povzro~ijo

o~itne konformacijske spremembe in sin-sin

konformacija C2- in C-7 substituent postane

prevladujo~a. Rezultati {tudije so objavljeni v ~lanku

Makuc et al., Org. Biomol. Chem., 2009, 7, 3505.

kvarteta v sredici strukture ter dolo~itevravnote`ne vezavne konstante, ki je 190 M-1.Izmenjava 15NH

4+ ionov med notranjim

vezavnim mestom in okoli{ko raztopino jekarakterizirana s konstanto hitrosti izmenjave1.0 s -1 pri 15 st. C. T4 in T13 tvoritanekanoni~ni bazni par, ki mo~no vpliva nadostop kationov iz raztopine do vezavnega

of 15NH4+ ions. Although the formed G-

quadruplex is thermodynamically less stablethan in the presence of K+ ions, the loop con-formations and folding topology are thesame. On the other hand, titration of Na+

ions into an aqueous solution of TBA resultedin the formation of one major and severalminor species of G-quadruplexes. Solution-

190


mesta znotraj G-kvadrupleksnega jedra. G2in G11 kaèta upogib iz ravnine protipreostankoma v TT zanki stran od vezanega15NH

4+ iona, ki pa ju izpostavi bolj u~inkoviti

izmenjavi z ioni v okoli{ki raztopini in vodo.Rezultati te {tudije so bili objavljeni v revijiOrg. Biomol. Chem. (2009, 7, 4677-4684).

- Nedavno so pokazali, da ima protein ubikvitinzanimive protivnetne u~inke s potencialnoterapevtsko uporabnostjo. Ugotovili smo, daima dekapeptidni fragment, ki ustrezazaporedju v ubikvitinu (50-59, LEDGRTLSDY),visok imunosupresivni u~inek. Analizakonformacijskih preferenc tega peptida zNMR spektroskopijo je pokazala na urejenostrukturo v raztopini, ki pa se razlikuje odstrukture ustreznega segmenta v ubikvitinu.Zanimive rezultate, ki prispevajo k razu-mevanju biolo{ke vloge kratkih peptidov naosnovi ~love{kega ubikvitina, smo objavili vreviji Biopolymers (2009, 91, 423-431).

- Nekateri ekstracelularni proteini uporabljajodisulfidne mosti~ke za stabilizacijo topologij,ki so podobne cinkovim prstom. Znano je,da zamenjava mostu Cis-S-S-Cis s His-Me(II)-His pove~a afiniteto za kovinske ione. Teefekte smo analizirali na vasopresinu inoktinocinu, kratkih peptidih, ki mo~novplivata na ~love{ko fiziologijo. Njihovafunkcija je mo~no modulirana z interakcijamiz razli~nimi divalentnimi kovinskimi ioni.Prisotnost kationov lahko pripelje do spre-membe konformacije, kar vpliva na vezavona receptor. Histidinski analogi vasopresinain oksitocina mo~no veèjo Cu(II) in Zn(II)ione. Strukturne {tudije kaèjo, da obakovinska iona vplivata na konformacijskelastnosti peptidov in povzro~ita tvorbo dobrodefiniranih struktur v kompleksih. Pri na{emdelu smo odkrili pogoje, pri katerih obzamenjavi Cis-S-S-Cis mosti~kov v vasopresinuin oksitocinu s His-Cu(II)-His in His-Zn(II)-Hisohranimo nativno topologijo pri fiziolo{kempH. Rezultati te {tudije so bili objavljeni vrevijah Dalton Trans. (2009, 4853-4857) inJ. Inorg. Biochem. (2009, 103, 1033-1038).

state NMR was used to localize 15NH4+ ions

between the two G-quartets within the coreof the structure, and to determine the equi-librium binding constant, which equals 190M-1. Exchange of 15NH

4+ ions between the

inner binding site and bulk solution is char-acterized by the exchange rate constant of1.0 s-1 at 15 degs C. T4 and T13 form anoncanonical base pair, which greatly affectsaccess of bulk ions into the cation bindingsite in the G-quadruplex core. G2 and G11exhibit out of plane bending towards the twoTT loops away from the bound 15NH

4+ ions,

which in turn exposes them to more efficientchemical exchange processes with bulk ionsand water. The results of this study were pub-lished in Org. Biomol. Chem. (2009, 7, 4677-4684).

- Recently, ubiquitin was suggested as a prom-ising anti-inflammatory protein for therapeu-tic purpose. We found that decapeptide frag-ment 50-59 which corresponded to ubiquitinsequence (LEDGRTLSDY) has high immuno-suppressive effects on the cellular immuneresponses. Analysis of conformational pref-erences of LEDGRTLSDY peptide by NMRspectroscopy indicated that it adopts an or-dered conformation in solution. However, thestructure differs from the structure of 50-59loop in human ubiquitin. The interesting re-sults giving ideas for understanding biologi-cal action of short peptides obtained on thebase of human ubiquitin were published inBiopolymers (2009, 91, 423-431).

- Some extracellular proteins employ disulfidebridges to stabilize topologies which are simi-lar to zinc-stabilized motifs. It is known thatexchange of the Cys-S-S-Cys bridge by theHis-Me(II)-His causes a significant increase inmetal ions binding. These effects wereanalyzed on vasopressin and oxytocin, shortpeptides that strongly affect human physiol-ogy. Their function is modulated by the in-teractions with various divalent metal ions.In particular, the presence of metals coulddrastically change the peptide conformation

191


with implications in the binding process toreceptors. The histidine analogues of oxytocinand vasopressin are also strongly bind Cu(II)and Zn(II) ions. The 3D high-resolution struc-tures derived from NMR datasets show thatboth metal ions affect the conformationalpreferences of peptides leading from disor-dered state to structurally defined and sta-ble complexes. In our studies we establishedconditions that preserve native topologywhen the native Cys-S-S-Cys bridge is re-placed by the His-Cu(II)-His or His-Zn(II)-His

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJINMR center je infrastrukturni center, ki nudipodporo naj{ir{emu krogu akademskih inostalih uporabnikov. Stiki so zelo intenzivni znaslednjimi industrijskimi partnerji, ki sosovlagatelji v opremo NMR centra:- Krka, Novo mesto

- Lek, Ljubljana

- Helios, Domàle.

Ostali uporabniki uslug NMR centra v letu 2009so bili:

FIGURE 3:

Three-dimensional structure of protein serine protei-

nase inhibitor (SPI2) from wax moth Galleria

mellonella. In the native, functional form SPI2 with

its 36 amino acids protects silk proteins from microbes

and degradation. a) Superposition of the five lowest

energy NMR structures. The main chain is presented

with thicker blue line, while side chains are presented

with thinner blue lines. Cysteine residues are green

and sulphur atoms are yellow. b) Ribbon presenta-

tion of secondary structural elements. The first beta-

strand comprises residues Val12 and Cys13, whereas

the second one comprises residues Thr19 and Tyr20.

The alpha-helix stretches from Leu23 do Ala29. There

are two disulfide bridges in the structure (Cys5 - Cys24

and Cys13 - Cys39). The P1 site (Thr7) that is indi-

cated with arrow is positioned between Cys5 and

the first beta-strand. N and C terminals are labeled

with single letters. The presented structure is part of

the work from diploma thesis of Martina Lenar~i~.

SLIKA 3:

Tri-dimenzionalna struktura proteinskega inhibitorja

serinskih proteinaz (SPI2) vo{~enega molja, ki smo jo

dolo~ili s pomo~jo NMR podatkov. V nativni,

funkcionalni obliki 36 aminokislinski SPI2 inhibitor {~iti

proteine svile pred napadom mikrobov in razgradnjo.

a) Superpozicija petih NMR struktur z najni`jimi

energijami. Glavna veriga je prikazana z debelej{o

modro ~rto, stranske skupine pa s tanj{o modro ~rto.

Cisteinski ostanki so obarvani zeleno, atomi `vepla

pa rumeno. b) Predstavitev strukture z elementi

sekundarnih struktur. Prvi beta–trak sestavljata Val12

in Cys13, drugi beta–trak pa Thr19 in Tyr20. Alfa–

vija~nica se razteza od Leu23 do Ala29. V strukturi

sta prisotna dva disulfidna mosti~ka in sicer med Cys5

in Cys24 ter med Cys13 in Cys39. Mesto P1 (Thr7) se

nahaja med Cys5 in prvim beta–trakom in je nakazano

s pu{~ico. N in C konca zaporedja sta ozna~ena s

~rkama. Prikazana struktura je del rezultatov

diplomskega dela Martine Lenar~i~.

192


- Melamin, Ko~evje

- Pliva, Zagreb

- TKK, Serpenica

- Eurosol, Jesenice

- Fenolit, Borovnica

- Savatech, Kranj

- Narodni muzej, Ljubljana

- ZRS Bistra, Ptuj.

MEDNARODNO SODELOVANJEMednarodno sodelovanje NMR centra jeobse`no (seznam mednarodnih projektov jedostopen na www.nmr.ki.si). NMR center jepartner v okviru projekta 7. OP z akronimomEAST-NMR.

POMEMBNI IN[TRUMENTI IN OPREMAV okviru NMR centra na lokaciji KI so name{~enislede~i NMR spektrometri visoke lo~ljivosti:- Varian NMR systems 800,

- Varian NMR systems 600,

- Varian Unity Inova 300,

- Varian Unity Inova 300.

Zadnja velika posodobitev opreme je bilaizvedena s pomo~jo sredstev Evropskega skladaza regionalni razvoj.

IZOBRA@EVANJE IN OBISKI / GOSTOVANJAPomemben vidik delovanja NMR centra jenjegova izobraèvalna vloga. NMR center nudipomo~ pri snemanju in interpretaciji NMRspektrov pri konkretnih strukturnih problemihv okviru diplomskih del, magisterijev indoktoratov.

motif in vasopressin and oxytocin at physi-ological pH. The results of this study werepublished in Dalton Trans. (2009, 4853-4857)and J. Inorg. Biochem. (2009, 103, 1033-1038).

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERSNMR centre plays a role of infrastructural facil-ity and as such offers its support and expertisein the field of NMR spectroscopy to all inter-ested academic research institutions as well asto commercial companies. The following indus-trial partners have participated in the purchaseof the equipment and are regular users of NMRfacility:- Krka, Novo mesto

- Lek, Ljubljana

- Helios, Domàle.

The other users of our services and expertise in2009 were:- Melamin, Ko~evje

- Pliva, Zagreb

- TKK, Serpenica

- Eurosol, Jesenice

- Fenolit, Borovnica

- Savatech, Kranj

- Narodni muzej, Ljubljana

- ZRS Bistra, Ptuj.

INTERNATIONA COLLABORATIONSlovenian NMR centre is involved in extensiveinternational collaboration. List of internationalprojects is available at www.nmr.ki.si. SlovenianNMR is partner in FP7 project with acronymEAST-NMR.

MAJOR EQUIPMENTMajor equipment of NMR centre includes thefollowing high-resolution NMR spectrometers:- Varian NMR systems 800,

- Varian NMR systems 600,

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- Varian Unity Inova 300,

- Varian Unity Inova 300.

We are proud to note that the latest upgradeof research equipment was made possible withthe financial support of European RegionalDevelopment Funds.

EDUCATION AND IMPORTANT VISITSImportant aspect of NMR centre’s activity is itseducational role. NMR centre offers help atcollection and interpretation of NMR spectraon specific structural problems that are part ofbachelor, master and doctoral thesis.

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195

Center za validacijske tehnologije in analitiko (CVTA)Centre for Validation Technologies and Analytics (CVTA)

L16Center za validacijske tehnologije inanalitiko (CVTA)

Centre for Validation Technologies andAnalytics (CVTA)

VODJA / HEADdr. Alenka Golc Wondra (vr{ilka dol`nosti / act-ing manager)

RAZISKOVALCI / RESEARCHERSSodelavec iz L06 – odgovorni nosilec nalog/as-sociate from L06:dr. Mirko Pro{ek (vodja podro~ja / Head of area)

OSEBJE / STAFFAna Andri}dr. Maja Gri~arKatarina Jankovi~Adolf Kra{naDarija LorberBarbara Le~nik Spai}Simona LojevecKatja Nediàvec (do / till 1. 10. 2009)Katja Ro`manc Babnik

196

Center za validacijske tehnologije in analitiko (CVTA)

Centre for Validation Technologies and Analytics (CVTA)

PODRO^JA DEJAVNOSTICVTA na~rtuje in izvaja razvojno-analitskestoritve na podro~ju zdravil in prehrane; njegovadejavnost obsega:- razvoj HPLC, GC, TLC analiznih postopkov za

dolo~anje u~inkovin in ostankov u~inkovin;

- izvajanje postopkov za dolo~anje hitrostiraztapljanja tablet in kapsul;

- na~rtovanje in izvedbo HPLC, GC in TLCvalidacij analiznih postopkov;

- izvajanje analiz in analiznih {tudij za potrebekontrole kakovosti izdelkov ter validacijproizvodnih tehnologij in tehnologij ~i{~enjaproizvodne opreme;

- izvajanje analiz za {tudij biorazpolo`ljivostioz. bioekvivalentnosti zdravil;

- izdelava ekspertnih mnenj in svetovanja napodro~ju dejavnosti.

Aktivnosti potekajo v skladu s standardi dobrelaboratorijske oz. dobre proizvodne prakse.

GLAVNI DOSE@KI V LETU 2009CVTA sledi nara{~ajo~im potrebam slovenskefarmacevtske in druge industrije po analitskipodpori razvojnim in proizvodnim projektomob zaostrovanju kakovostnih zahtev za izvajanje

RESEARCH ACTIVITIESCVTA designs and perform the foolowing ac-tivities related to medicines and food:- development of HPLC, GC, TLC, dissolution

testing and other analytical procedures;

- analyses and analytical studies for qualitycontrol of products, and validation of pro-duction and cleaning technologies;

- bioanylitical studies of bioavailability andbioequivalence;

- validation of analytical methods and tech-nologies;

- preparation of expert opinions and consult-ing.

Activities are performed according to GLP and/or GMP standards.

IMPORTANT ACHIEVEMENTS IN 2009CVTA follows the increasing needs of pharma-ceutical industry for analytical support to theirR&D and production projects, combined withsharpening requirements of quality standards.All the activities were performed in tight col-laboration with L06, which offered professionalsupport of its experts to CVTA.Crucial achievements in the year 2009 are:

197

Center za validacijske tehnologije in analitiko (CVTA)Centre for Validation Technologies and Analytics (CVTA)

tak{nih del. Delo poteka v sodelovanju ssodelavci Laboratorija za prehrambeno kemijo(L06). Sodelovanje je vezano predvsem nastrokovno podporo in pomo~ pri izvajanjuzahtevnej{ih razvojnih nalogah .V l. 2009 smo za slovensko farmacevtskoindustrijo izvedli:- razvoj ve~ analitskih postopkov;

- validacije HPLC, GC in TLC analitskih postop-kov (ve~ kot 30);

- analize za validacijo in kontrolo proizvodnihtehnologij (ve~ kot 30 preparatov in u~inko-vin);

- analize za validacije in kontrolo tehnologij~i{~enja proizvodne opreme( ve~ kot 30preparatov in u~inkovin);

- analize v okviru stabilitetnih {tudij za ve~preparatov;

- analize rezidualnih topil v surovinah in vzorcihrazli~nih preparatov;

- analize razli~nih parametrov aktivnih u~inko-vin v vzorcih za spro{~anju na doma~e in tujetrì{~e (cca. 1200 vzorcev).

- Development of analytical methods

- Validation of about 30 HPLC, GC in TLC ana-lytical methods

- Analyses for 20 active substances for proc-ess validations for tablets and capsules

- Analyses for about 30 cleaning validations(more than 700 samples)

- Analyses for several stability studies

- Analyses of residual solvents (OVI) in approxi-mately 300 samples of pharmaceutical fin-ished dosage forms

- Analyses of different parameters of ca 1200other samples

All activities were performed according to GLPand/or GMP standards.

COLLABORATION WITH INDUSTRIAL AND OTHER

PARTNERS

According to the goals CVTA has earned all in-comes by activities on free market, for indus-trial partners, particularly Lek, the member ofSandoz company, Ljubljana, Slovenia and Krkad.d., Novo mesto, Slovenia.

SLIKA 1:

HPLC laboratorij

FIGURE 1:

HPLC Laboratory

198

Center za validacijske tehnologije in analitiko (CVTA)

Centre for Validation Technologies and Analytics (CVTA)

Vsa dela so bila izvedena v skladu s standardidobre laboratorijske oz. dobre proizvodneprakse.

SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJICVTA je v skladu s cilji vse prihodke v l. 2009ustvaril z delom na trgu, prvenstveno zafarmacevtsko industrijo (Lek, ~lan skupineSandoz, Ljubljana in Krka d.d., Novo mesto).

POMEMBNI IN[TRUMENTI IN OPREMA[tirje HPLC sistemi, trije GC sistemi in sistem zadolo~anje hitrosti raztapljanja ter TLC sistem.Vsi instrumenti so validirani in delujejo v skladus principi dobre laboratorijske prakse (GLP).

MAJOR EQUIPMENTFour HPLC systems, three GC and TLC system,as well as system for dissolution testing, all vali-dated and operating according to GLP princi-ples.

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Laboratorij za molekularno modeliranjeLaboratory for Molecular Modeling

L17Laboratorij za molekularno modeliranje

Laboratory for Molecular Modeling

VODJA / HEADprof. dr. Du{anka Janeì~

RAZISKOVALCI / RESEARCHERSdr. Milan Hodo{~ekdoc. dr. Franci Merzeldoc. dr. Matej Praprotnikdr. Urban Bor{tnikdr. Janez Koncdr. Urban Bren (od / from 01.04.2009)dr. Ksenija Poljanecdr. Matej Penca

MLADI RAZISKOVALCI /YOUNG RESEARCHERSJernej Zidar (Mentor: doc. dr. Franci Merzel)Nejc Carl (Mentor: prof. dr. Du{anka Janeì~)Bla` Vehar (od / from 01. 10. 2009; Mentor:prof. dr. Du{anka Janeì~)Sta{ Bevc (od / from 01.10. 2009; Mentor: doc.dr. Matej Praprotnik)

PRIPRAVNIKI / TRAINEESBla` Vehar (do / till 30. 09. 2009)

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PODRO^JA DEJAVNOSTILaboratorij za molekularno modeliranje – L17je bil ustanovljen s sklepom Upravnega odboraKemijskega in{tituta z dne 03.12.2008 in jepri~el s samostojnim delovanjem dne 01. 01.2009. Za vodjo je bila imenovana prof. dr.Du{anka Janeì~ za dobo {tirih let.V Laboratoriju za molekularno modeliranjerazvijamo in uporabljamo nove metode zamolekularno modeliranje, predvsem:- simplekti~ne metode za simulacijo molekulske

dinamike makromolekul;

- kombinacije metod simulacije molekulskedinamike, analize po normalnih na~inihnihanja in kvaziharmonske analize proteinovv raztopinah za {tudij hidratacije proteinov;

- razvoj in uporaba QM/MM metod;

- razvoj ra~unsko u~inkovitih metod za

RESEARCH ACTIVITIESThe Laboratory for Molecular Modeling – L17was established on December 3rd 2008 with anact of the Board of Directors of the NationalInstitute of Chemistry and began to act inde-pendently starting with January 1st 2009. Prof.Dr. Du{anka Janeì~ was appointed as the headfor four years.In the Laboratory for Molecular Modeling wedevelop and use new methods for molecularmodeling, especially:- symplectic methods for molecular dynamics

simulations of macromolecules;

- combined methods for molecular dynamicssimulations, normal mode analysis, andquasiharmanic analysis of proteins in solu-tion for studying protein hydration;

- development and use of QM/MM methods;

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- development of computationally efficientmethods for calculating the time-dependentelectronic structure of molecules based onthe Kohn-Sham formulation of densityfunctionals;

- development and application of quantum-chemical and classical approaches to calcu-lating reaction mechanisms, especially forcalculating ionic reactions of isocyanides;

- development and use of the RISM formal-ism;

- multiscale modeling and simulation of con-densed matter;

- microwave DNA catalysis;

- development of efficient computer networktopologies for networking computers intoclusters;

- development of new algorithms for predictedprotein binding sites and modeling structuresof protein complexes aided by protein dock-ing.

Center for molecular modeling:- use of molecular modeling methods;

- providing software and hardware for molecu-lar modeling;

- CROW (VRANA) – Columns and Rows ofWorkstations: http://www.sicmm.org/vrana;

- ProBiS – Protein Binding Sites web server:http://probis.cmm.ki.si/.

L17 web addresses:- http://www.ki.si/en/research-departments/

l17-laboratory-for-molecular-modeling/

- http://www.sicmm.org/

L17 research program and research projects fi-nanced by ARRS in 2009:Research Program P1-0002: (Prof. Dr.Du{anka Janeì~):Computer modeling of structure and dynam-ics of moleculesResearch Projects:J1-0249: (Prof. Dr. Du{anka Janeì~): Compu-ter algorithm development for macromolecularsimulations

dolo~anje ~asovno odvisne elektronskestrukture molekul na osnovi Kohn-Sham-oveformulacije teorije gostotnih funkcionalov;

- razvoj in aplikacija kvantno kemijskih inklasi~nih pristopov za izra~un reakcijskihmehanizmov, predvsem za izra~un ionskihreakcij izocianidov;

- razvoj in uporaba formalizma RISM;

- ve~skalno modeliranje in simulacija mehkesnovi;

- mikrovalovna in DNA kataliza;

- razvoj novih in u~inkovitih ra~unalni{kihtopologij za povezovanje osebnih ra~u-nalnikov v gru~e;

- razvoj novih algoritmov za napovedovanjeproteinskih vezavnih mest in modeliranjestruktur proteinskih kompleksov s pomo~joproteinskega sidranja.

Center za molekularno modeliranje:- uporaba metod za molekularno modeliranje;

- programska in strojna oprema za mole-kularno modeliranje;

- VRANA - Vzporedni Ra~unalnik za Akce-leracijo Numeri~nih Algoritmov: http://www.sicmm.org/vrana/

- ProBiS – Protein Binding Sites internetnistre`nik: http://probis.cmm.ki.si.

Spletna naslova L17:- http://www.ki.si/raziskovalne-enote/l17-

laboratorij-za-molekularno-modeliranje/

- www.sicmm.org

Raziskovalni program in raziskovalni projektiL17, ki jih je v letu 2009 financirala ARRS:Raziskovalni program P1-0002: (prof. dr.Du{anka Janeì~):Ra~unalni{ko modeliranje strukture in dinamikemolekulRaziskovalni projekti:J1-0249: (prof. dr. Du{anka Janeì~): Razvoj

ra~unalni{kih algoritmov za makromolekularne

simulacije

J1-2282: (prof. dr. Du{anka Janeì~): Razvoj

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SLIKA 1:

http://pubs.acs.org/journal/jctcce

March 10, 2009, Volume 5, Issue 3, Pages 439-673

About the Cover:

Iz strukturnih podatkov za vezavo znanih ligandov

na isti encim lahko posredno na~rtujemo vezavo za

neznane u~inkovine. Pare struktur orientiramo s

pomo~jo molekulske dinamike z dodatnim ~lenom,

ki predstavlja podobnost dveh struktur. Obravnavali

smo 44 inhibitorjev HIV proteaze in rezultati se

grupirajo v 4 gru~e, ki predstavljajo razli~ne na~ine

vezave. Za podrobnosti glej: A. Juneja, H. Riedesel,

M. Hodo{~ek, and E. W. Knapp, p 659; http://

dx.doi.org/10.1021/ct8004886.

FIGURE 1:

http://pubs.acs.org/journal/jctcce

March 10, 2009, Volume 5, Issue 3, Pages 439-673

About the Cover:

Indirect drug design is performed in the absence of

structural information solely using several ligands

known to bind at the same target protein. The struc-

ture of ligand pairs is aligned by MD simulation us-

ing additional similarity based energy terms. Appli-

cation to 44 inhibitors of HIV-protease (center) yield

consensus ligand conformers (CLCs), which based on

similarity belong to four different clusters (corners).

These CLCs are close to the ligand conformers in the

crystal structure, and the clusters refer to different

ligand binding modes. See A. Juneja, H. Riedesel, M.

Hodoscek, and E. W. Knapp, p 659. View the article.

203


J1-2282: (Prof. Dr. Du{anka Janeì~): Compu-ter algorithm development for simulating com-plex molecular systemsJ1-2281: (Dr. Matej Praprotnik, Assist. Prof.):Development and use of multiscale modelingmethods for simulating condensed matterJ1-9804: (Dr. Franci Merzel, Assist. Prof. ): Com-puter simulations and analysis of the collectivemotion of biomoleculesZ1-2000: (Dr. Urban Bren): Molecular simu-lations of carcinogenesis

BIBLIOGRAPHY17 Original Scientific Articles1 Review Article2 Independent Scientific Component Parts

in Monographs3 Other Educational Materials4 Published Scientific Conference Contribu-


tion Abstracts6 Invited Lectures at Foreign Universities5 Unpublished Conference Contributions5 Unpublished Invited Conference Lectures

SLIKA 2:

ProBiS – Protein Binding Sites internetni stre`nik:

http://probis.cmm.ki.si

FIGURE 2:

ProBiS – Protein Binding Sites web server:

http://probis.cmm.ki.si

ra~unalni{kih algoritmov za simulacije kom-

pleksnih molekularnih sistemov

J1-2281: (doc. dr. Matej Praprotnik): Razvoj in

aplikacija ve~skalnih modelskih pristopov za

simulacijo mehke snovi

J1-9804: (doc. dr. Franci Merzel): Ra~unalni{ke

simulacije in analiza kolektivnih gibanj bio-

molekul

Z1-2000: (dr. Urban Bren): Molekulske simu-

lacije karcinogeneze

BIBLIOGRAFIJA17 izvirnih znanstvenih ~lankov1 pregledni znanstveni ~lanek2 samostojna znanstvena sestavka ali

poglavja v monografski publikaciji3 druga u~na gradiva4 objavljeni znanstveni prispevki na


prispevkov na konferencah6 predavanj na tujih univerzah5 prispevki na konferencah brez natisa5 vabljenih predavanj na konferencah brez

natisa

204


1 Undergraduate Thesis3 Master’s Theses1 Journal Editorship

IMPORTANT ACHIEVEMENTS IN 2009- As part of the work in the Laboratory for

Molecular Modeling we published 17 origi-nal scientific articles, which all appear in SCI

SLIKA 3:

Predstavili smo razred topologij na osnovi hamil-

tonskih kubi~nih simetri~nih grafov za povezavo

vzporednega ra~unalnika z namenom simulacije

molekulske dinamike. Analize komunikacijskih vzorcev

programa za simulacije molekulske dinamike

pokaèjo, da imajo topologije, osnovane na

hamiltonskih kubi~nih grafov majhnega diametra,

dobre lastnosti. Na vzporednem ra~unalniku, ki ima

povezovalno mreò s tako topologijo, lahko tako

doseèmo pohitritev ra~unanja simulacije molekulske

dinamike. Za podrobnosti glej: K. Kutnar, B. Bor{tnik,

M. Maru{i~, D. Janeì~. J. Math.Chem., 2009, vol.

45, no. 2, str. 372-385.

FIGURE 3:

A class of interconnection networks for efficient par-

allel MD simulations based on Hamiltonian cubic sym-

metric graphs is presented. Analyzing these commu-

nication routines shows that Hamiltonian cubic sym-

metric graphs of small diameter are good candidates

for a topology that gives rise to an interconnection

network with excellent properties, allowing faster

communication and thus speeding up parallel MD

simulation. See K. Kutnar, B. Bor{tnik, M. Maru{i~, D.

Janeì~. J. Math.Chem., 2009, vol. 45, no. 2, str. 372-

385.

1 diploma3 magisteriji1 uredni{tvo revije

GLAVNI DOSE@KI V LETU 2009- V okviru dela Laboratorija za molekularno

modeliranje smo v letu 2009 objavili 17originalnih znanstvenih ~lankov, vse v SCI

205


journals and 11 of them in the first quartileof SCI journals, one review paper in the firstquartile of SCI journal and two book chap-ters published with Springer. The 18 articleshave 75 citations, of which 69 are not self-citations. We presented 5 invited lectures atinternational scientific conferences, published4 conference papers and gave 6 lectures atforeign universities.

- We have published a scientific article titledTopological complexity of molecules in theprestigious publication Encyclopedia of Com-plexity and Systems Science (New York:Springer), which provides an authoritativesingle source for understanding and apply-ing the concepts of complexity theory to-gether with the tools and measures foranalyzing complex systems in all fields of sci-ence and engineering. This unique work willextend the influence of complexity and sys-tem science to a much wider audience thanhas been possible to date.

- Covering fullerenes by circulene bowl-shapedunits can be performed by using operationson maps, geometrical-topological transfor-mations of a polyhedral tessellation. Quan-tum chemical calculations and the HOMAgeometric index of aromaticity are used toevaluate the stability of the novel designedfullerenes.

- A class of interconnection networks for effi-cient parallel MD simulations based on Ham-iltonian cubic symmetric graphs is presented.Analyzing these communication routinesshows that Hamiltonian cubic symmetricgraphs of small diameter are good candidatesfor a topology that gives rise to an intercon-nection network with excellent properties,allowing faster communication and thusspeeding up parallel molecular dynamicssimulation.

- Communication algorithms tailored for mo-lecular dynamics simulation on d-meshes areevaluated in terms of communication effi-ciency. We showed that d-meshes can be

revijah, od tega 11 v SCI revijah iz prvegakvartila, en pregledni znanstveni ~lanek v SCIreviji iz prvega kvartila ter dva samostojnaznanstvena sestavka v monografskih publi-kacijah, izdanih pri zalo`bi Springer. Teh 18~lankov je bilo citiranih 75 krat, od tega je69 ~istih citatov. Med drugim smo imeli tudi5 vabljenih predavanj na mednarodnihkonferencah, 4 v celoti objavljene znanstveneprispevke na mednarodnih konferencah ter6 predavanj na tujih univerzah.

- Objavili smo znanstveni ~lanek z naslovomTopolo{ka kompleksnost molekul v presti`nipublikaciji Encyclopedia of Complexity andSystems Science (New York: Springer), kipredstavlja najve~jo samostojno publikacijona podro~ju razumevanja in uporabepristopov teorije kompleksnosti in njihovihuporab na vseh podro~jih znanosti in raziskav.To delo bo raz{irilo vpliv teorije kompleksnostina ve~ podro~ij raziskav, kot je bilo to mogo~edo sedaj.

- Pokritje fulerenov s kro`no oblikovanimienotami lahko izvedemo s pomo~jo opera-torskih preslikav in geometrijsko-topolo{kihtransformacij kot taselacij. S pomo~jokvantno kemijskih izra~unov in HOMOgeometrijskega aromati~nega indeksa smodokazali stabilnost novo dobljenih fulerenov.

- Predstavili smo ra~unalni{ke mreè osnovanena hamiltonskih kubi~nih grafih za hitroizvajanje simulacije molekulske dinamike.Pokazali smo, da so hamiltonski kubi~ni grafimajhnih premerov odli~ni kandidati za novera~unalni{ke topologije za izvajanje vzpored-ne simulacije molekulske dinamike.

- Razvili smo komunikacijske algoritme zara~unanje simulacije molekulske dinamike nad-mreàh. Pokazali smo, da so d-mreèuporabne kot nadgradnja obstoje~im platfor-mam za izvedbo vzporedne simulacijemolekulske dinamike.

- V ugledni znanstveni monografiji (Springer)smo objavili znanstveni ~lanek o hitremizvajanju vzporednih pristopov simulacije

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used as a communication upgrade of exist-ing molecular dynamics simulation platformsand can be successfully applied to performfast molecular dynamics simulation.

- We have published a research article in theprestigious scientific book (Springer) describ-ing fast parallel integration algorithms formolecular dynamics simulation. We havedescribed in detail symplectic molecular dy-namics algorithms for analytical solution ofmolecular dynamics integration equations aswell as different PC cluster topologies for fastparallel computation of molecular dynamicssimulations.

- We have published newly developed molecu-lar modeling approaches, in particular newlydeveloped methods for protein binding sitesprediction and targeted protein docking.

- The second CHARMM paper was published.CHARMM is a computer program formacromolecular simulations mainly in thebiochemistry field, but it is often a suitabletool in the new material research and otherfields where the methods of computationalchemistry are used to explain natural phe-nomena. The program is highly versatile andcontains a large set of computational toolsusing force fields on the atomic or coarsegrain level. It is interfaced with several majorab intio quantum program packages so it iswell suited to study enzyme reactions mecha-nisms by QM/MM methods. The Program isdistributed by Harvard University and is usedby more than 1000 laboratories worldwide.Our laboratory participates in the develop-ment of the program for the last 20 yearsand most of the methods developed duringthis collaboration are described in the paper.After the paper was published in July it wascited 28 times till the end of that year.

- Molecular dynamics simulations of choles-terol/sphingomyelin bilayers revealed struc-tural features involved in formation of theliquid-ordered phase. The threshold choles-terol concentration at which the transition

molekulske dinamike. Podrobno smo opisalisimplekti~ne integracijske metode za anali-ti~no izvedbo simulacije molekulske dinamikein izgradnjo posebnih gru~ osebnih ra~u-nalnikov za vzporedno ra~unanje simulacijemolekulske dinamike.

- Objavili smo novo razvite pristopi mole-kularnega modeliranja s posebnim poudar-kom na prikazu novo razvitih pristopov zanapovedovanje proteinskih vezavnih mest inproteinskega sidranja.

- Objavili smo znanstveni ~lanek o novo razvitihmetodah v programu CHARMM. CHARMMje ra~unalni{ki program za simulacijomakromolekulskih sistemov v glavnem spodro~ja biokemijskih sistemov, lahko pa sega uporablja tudi za simulacije sistemov spodro~ja novih materialov. V programu sozajete skoraj vse glavne metode s podro~jara~unalni{ke kemije, predvsem klasi~no poljesil bodisi na atomskem ali grobo zrnatemnivoju. Dobro je tudi sklopljen z glavnimikvantnomehanskimi programskimi paketi,tako da je primerno orodje za {tudij encimskihreakcij s QM/MM metodami. Program sedistribuira preko univerze Harvard in gauporablja preko 1000 laboratorijev po celemsvetu. Na{ laboratorij sodeluje pri razvoju tegaprograma zadnjih 20 let in ve~ina metod, kiso bile razvite v okviru tega sodelovanja, jeopisanih v ~lanku. ̂ lanek je bil po objavi julijado konca leta 2009 citiran kar 28 krat.

- Z uporabo molekulske dinamike holesterolno-sfingomielinskih dvoslojev smo pokazali fazniprehod iz teko~e-neurejene v teko~o-urejenofazo pri kriti~ni koncentraciji holesterola 30mol %, ki se ujema z eksperimentalnimipodatki. Ugotovili smo, da imajo klju~novlogo pri nastanku teko~e-urejene fazevodikove vezi med sfingomielinom inholesterolom ter da je me{anje med sfingo-mielinom in holesterolom pod kriti~nokoncentracijo holesterola entropi~no, nad njopa entalpi~no.

- Pri {tudiju molekularnih nihanj kolagena smo

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uporabili metode teorije gostotnih funkci-onalov in metode s parametriziranimi poljisil. Izra~unane spektre za neelasti~no sipanjenevtronov smo primerjali z objavljenimieksperimentalnimi podatki in ugotovili, da sepri tvorbi sekundarne in terciarne strukturekolagena najbolj signifikantno spremenijovibracije amidnega V pasu na glicinu.

- Za opis molekularnega transporta v urejenihporoznih materialih smo razvili kontinuumskimodel, ki temelji na nelinearni difuziji.Dobljene difuzijske ena~be smo re{evalinumeri~no z metodo ADI (alternating-direc-tion fully implicit method). Ocenili smo vplivvelikosti por na difuzijsko-kontroliranospro{~anje u~inkovin in primerjali izra~unaneprofile z eksperimentalnimi rezultati zamezoporozne silikate.

- Sklopili smo atomisti~ni in kontinuumski opisteko~e vode preko mezoskopskega del~negamodela. Triskalna hidrodinamska numeri~nametoda za molekularne teko~ine omogo~avstavljanje velikih molekul v atomisti~nodomeno preko mezoskopskega obmo~ja. Na{ve~skalni pristop je primeren za molekulskosimulacijo odprtih sistemov z relativnovelikimi molekulami, bodisi v velekanoni~nemansamblu oziroma pod neravnovesnimipogoji.

- Kineti~na analiza alkilacije gvanina z aflato-ksinom B1 ekso-8,9-epoksidom (reaktivnoobliko hepatokarcinogena aflatoksina B1) jepokazala, da je reakcija ve~ kot 2000-krat bolju~inkovita v DNA kot v vodni raztopini – to jes prostim 22-deoksigvanozinom. Termo-dinamska analiza je razkrila interkalacijo AFB1ekso-8,9-epoksida kot glavni vir opaènegaDNA kataliti~nega efekta. Znano ekso > endostereospecifi~nost DNA alkilacije pa smoopazili è s prostim deoksigvanozinom(razmerje > 20:1 dolo~eno z LC-MS in NMRmeritvami), kar se sklada z na{imi pred-hodnimi teoreti~nimi napovedmi. ^lanek jeACS revija Chem. Res. Toxicol. izbrala za“Highlight” meseca maja 2009 ter ga vklju~ila

from the liquid-disordered phase to the liq-uid-ordered phase appears is approximately30 mol %, which is in agreement with theexperimental results. Hydrogen bonding wasfound to be important in the formation ofthe liquid-ordered phase. Our results suggestthat cholesterol/sphingomyelin mixing belowcritical concentration is entropy-driven, whileabove 30 mol % it is enthalpy-driven.

- We used density functional theory methodsand analytical force fields to investigate themolecular vibrations of a model collagencompound. The results were validated bycomparison with published inelastic neutronscattering data. We found the strong modi-fication of Amide V vibration of glycine asthe most significant vibrational signature ofsecondary and tertiary structure formation.

- We developed a continuum nonlinear diffu-sion model to describe molecular transportin ordered porous media. The resulting dif-fusion equation is solved numerically with thealternating-direction fully implicit (ADI)method. The influence of pore size on thediffusion-controlled release kinetics is as-sessed and the findings used to commentrecent experimental studies of drug releaseprofiles from ordered mesoporous silicates.

- We have coupled atomistic and continuumdescriptions of liquid water via a mesoscopicparticle model. The triple-scale hydrodynamicsolver for molecular liquids enables the in-sertion of large molecules into the atomisticdomain through a mesoscopic region. Ourmultiscale approach is designed for molecu-lar simulations of open domains with rela-tively large molecules, either in the grandcanonical ensemble or under nonequilibriumconditions.

- Kinetic analysis of guanine alkylation by afla-toxin B1 exo-8,9-epoxide, the reactive formof the hepatocarcinogen aflatoxin B1, showsthe reaction to be > 2000 times more effi-cient in DNA than in aqueous solution, thatis, with free 22 -deoxyguanosine. Thermo-

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v tematsko zbirko Chemistry and Biology ofDNA Damage.

- Prof. dr. Du{anka Janeì~ je Associate Editorrevije Journal of Chemical Information andModeling (JCIM), An American Chemical So-ciety Publications (2001 – sedaj). JCIM IF(2008) = 3.643, SE(2/94).

- Prof. dr. Du{anka Janeì~ je ~lanica EditorialBoard-a: Advances in Chemoinformatics andComputational Methods (ACCM), Book Se-ries, IGI Global, MIT Press (2007 – sedaj).

- Dr. Milan Hodo{~ek je soavtor in razvijalecnajbolj uporabljanega ra~unalni{kegaprograma za molekularno modeliranje -CHARMM (Chemistry at HARvard MolecularMechanics).

- Doc. dr. Matej Praprotnik je bil 3 mesecegostujo~i znanstvenik na Chair of Computa-tional Science, ETH Zürich, Zürich, [vica.

- Doc. dr. Matej Praprotnik je prejel nagradoza najbolj{i prispevek “Triple-scale simulationof liquid water” na 3rd Monte Verita Confer-ence on Multiscale Modeling Materials: Un-solved Problems and Challenges, 4- 9.9.2009,Ascona, [vica.

- Dr. Urban Bor{tnik nadaljuje podoktorskoizpopolnjevanje na University of Zurich,Zürich, [vica.

- Dr. Urban Bor{tnik je sodelavec in razvijalecra~unalni{kega programa CP2K za kvantnodinamiko molekularnih sistemov na Univer-sity of Zurich, Zürich, [vica.

- Dr. Janez Konc je opravil enoletno podok-torsko usposabljanje na Univerzi v Var{avi naPoljskem.

- Doktorja Janez Konc in Urban Bren ter mladiraziskovalec Bla` Vehar so prejeli posebnopriznanje Editor-in-Chief revije Journal ofChemical Information and Modeling zaodli~no recenzentsko delo, s katerim so seuvrstili v top 15% recenzentov za JCIM.

dynamic analysis reveals AFB1 exo-8,9-epox-ide intercalation a s the predominant sourceof the observed DNA catalytic effect. How-ever, the known exo > endo epoxide ster-eospecificity of the DNA alkylation is observedeven with free deoxyguanosine (ratio > 20:1determined by LC-MS and NMR measure-ments), as beforehand predicted by our theo-retical calculations. Article was selected as½Highlight½ of month May 2009 by ACSjournal Chem. Res. Toxicol. as well as wasincluded in the thematic collection Chemis-try and Biology of DNA Damage.

- Prof. Dr. Du{anka Janeì~ is the AssociateEditor of the Journal of Chemical Informa-tion and Modeling (JCIM), An AmericanChemical Society Publications (2001 –present). JCIM IF (2008) = 3.643, SE(2/94).

- Prof. Dr. Du{anka Janeì~ is a member of theEditorial Board: Advances in Chemoin-formatics and Computational Methods(ACCM), Book Series, IGI Global, MIT Press(2007 – present).

- Dr. Milan Hodo{~ek is a coauthor and devel-oper of the widely used computer programfor molecular modeling – CHARMM (Chem-istry at HARvard Molecular Mechanics).

- Dr. Matej Praprotnik, Assist. Prof., was a vis-iting scientist at the Chair of ComputationalScience, ETH Zurich, Zurich, Switzerland.

- Dr. Matej Praprotnik, Assist. Prof., receivedan award for the best contribution for “Tri-ple-scale simulation of liquid water” at the3rd Monte Verita Conference on MultiscaleModeling Materials: Unsolved Problems andChallenges, 4- 9.9.2009, Ascona, Switzer-land.

- Dr. Urban Bor{tnik continues his postdoctoralresearch at the University of Zurich, Zurich,Switzerland.

- Dr. Urban Bor{tnik is a collaborator and de-veloper for the CP2K ab initio molecular dy-namics program at the University of Zurich,Zurich, Switzerland.

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SODELOVANJE Z INDUSTRIJSKIMI INDRUGIMI PARTNERJISodelavci na{ega laboratorija smo vpeti v ve~industrijskih projektov, ki se v okviru Laboratorijaza molekularno modeliranje in Centra zamolekularno modeliranje na KI izvajajo vsodelovanju s firmo Lek, d.d., Raziskaveu~inkovin. Delamo na podro~ju molekularnegamodeliranja na projektih raziskav novihu~inkovin. Industrijski projekt za LEK, d.d. poPogodbi {t. RU-106/2009: Uporaba ra~u-nalni{kih kapacitet laboratorija L-17 (program-ska in strojna oprema) za obdelavo NMRspektrov - izvajanja operativnih analitskih nalogza enote v Leku. Vodi prof. dr. Du{anka Janeì~.Pri raziskavah, ki jih izvajamo v okviru na{egaraziskovalnega dela, razvijamo in uporabljamometode molekularnega modeliranja, s katerimiimamo è veliko dobrih izku{enj in dobrihrezultatov. Izgradili smo tudi ve~ ra~unalni{kihsistemov imenovanih VRANA. VRANA je kraticaza Vzporedni Ra~unalnik za AkceleracijoNumeri~nih Algoritmov. To so multira~unalni{kisistemi sestavljeni iz osebnih ra~unalnikov,povezanih s hitro vzporedno mreò. Tera~unalni{ke sisteme uporabljajo poleg ~lanovna{e programske skupine tudi kolegi iz drugihprogramskih skupin in laboratorijev na Kemij-skem in{titutu in tudi kolegi iz drugih in{titucij,kot npr. iz In{tituta Joèf Stefan, Medicinskefakultete, Fakultete za matematiko in fiziko,Biotehni~ne fakultete, Fakultete za farmacijo,Fakultete za ra~unalni{tvo in informatiko indrugih. Na teh ra~unalni{kih sistemih opravimotudi obveznosti, ki so vezane na ra~unalni{komodeliranje in drugo ra~unanje vezano napogodbe z industrijo, npr. Lek, Krka in druge.Nadalje, poleg zgoraj na{tetega, vsakemu odizvajalcev in uporabnikov nudimo dodatnoasistenco, ki je vezana od pomo~i pri namestitviin uporabi programov za molekularno mode-liranje do namestitve ra~unalnikov in skrbi zalokalno ra~unalni{ko mreò in drugo.

MEDNARODNO SODELOVANJEKemijski in{titut, Center za molekularno

- Dr. Janez Konc completed one-year post-doctoral research training at the Universityof Warsaw, Poland.

- Dr. Janez Konc, Dr. Urban Bren and YoungResearcher Bla` Vehar received a special rec-ognition by the Editor-in-Chief of the Jour-nal of Chemical Information and Modelingfor excellent submission reviews, their beingin the top 15% of all JCIM reviewers.

COLLABORATION WITH INDUSTRIAL ANDOTHER PARTNERSIn collaboration with Lek, a new Sandoz com-pany, Drug Discovery the Laboratory for Mo-lecular Modeling is involved in several indus-trial projects that use molecular modeling meth-ods for research into new drug leads. Indus-trial project for LEK, d.d., contract number RU-106/2009: Use of computational facilities ofL17 (software and hardware) for the process-ing of NMR spectra - Realization of operationalanalytical tasks for departments of Lek. PI: Prof.Dr. Du{anka Janeì~.In the research that we perform as part of ourprogram, we developed and used molecularmodeling methods with which we have exten-sive experience and which have yielded goodresults. We have developed many computerclusters named CROW (VRANA), which is anacronym for Columns and Rows of Work-stations. They are clusters of personal comput-ers connected with high-speed networking.Besides serving our own research group, theclusters are also used by colleagues and col-laborators from other institutions, including theJoèf Stefan Institute, Faculty for Medicine, Fac-ulty of Mathematics and Physics, BiotechnicalFaculty, Faculty of Pharmacy, Faculty of Com-puter and Information Science, and others. Wealso use these clusters for molecular modelingand other activities to fulfill our contracts withindustrial partners, such as Lek, Krka, and oth-ers. In addition, we offer assistance to all ofthe users, including aiding the installation anduse of molecular modeling programs, to com-

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modeliranje in RIKEN Yokohama Institute, HighPerformance Molecular Simulation Team,Japonska, sta podpisala triletni sporazum oznanstveno raziskovalnem in tehni~nemsodelovanju (2006-2009) na podro~ju razvojanamenske strojne in programske opreme zaizvajanje simulacij molekulske dinamike. V okvirutega projekta nam RIKEN Yokohama Institute,Japonska vsako leto dobavi novo generacijovzporednega ra~unalnika MD-GRAPE v vrednosti30.000 EUR.American Chemical Society, ZDA je od leta 2001do sedaj svoji urednici prof. dr. Du{anki Janeì~financiral ra~unalni{ko in drugo potrebnoopremo za delovanje ACS Editorial Office-a vLjubljani, v skupni vrednosti preko 50.000 USD.Vsekakor pa ni mo`no finan~no ovrednotitipromocije Slovenije, ko je v vsaki {tevilki J. Chem.Info. Model. (IF=3.643, SE(2/94)) od leta 2001dalje pod rubriko Editors (http://pubs.acs.org/journals/jcisd8/editors.html) objavljeno:Dusanka Janezic, National Institute of Chemis-try, Hajdrihova 19, SI-1000 Ljubljana, Slovenia,Phone: 386 1 476 03 21, Fax: 386 1 476 0300, E-mail: [email protected] letu 2009 smo sodelovali na financiranihbilateralnih projektih, katerih odgovorna nosilkaje prof. dr. Du{anka Janeì~, z raziskovalci iznaslednjih dràv:- ZDA: dr. Bernard R. Brooks, National Institutes

of Health, Bethesda, MD;

- Hrva{ka: S&T Cooperation; dr. Sonja Nikoli},Institute Rudjer Bo{kovi}, Zagreb;

- sofinanciranje znanstveno-tehnolo{kegasodelovanja med Republiko Slovenijo inRomunijo: dr. Mircea Diudea, University ofCluj, Cluj;

- sofinanciranje bilateralnega znanstvenegasodelovanja z Rusijo: dr. Vladimir Poroikov;

- sofinanciranje bilateralnega znanstvenegasodelovanja s Poljsko: dr. Aleksander Koll;

- sofinanciranje znanstveno raziskovalnegasodelovanja med RS in Republiko Hrva{ko: dr.Sanja Tomi}, Institute Rudjer Bo{kovi}, Zagreb(Vodja: dr. Milan Hodo{~ek);

puter installations, maintaining the local net-works, and more.

INTERNATIONAL COLABORATIONThe Center for Molecular Modeling of the Na-tional Institute of Chemistry (Prof. Dr. Du{ankaJaneì~, Dr. Milan Hodo{~ek) and the RIKENYokohama Institute, High Performance Molecu-lar Simulation Team, Japan, signed a three-yearagreement on collaboration in research (Col-laborative Research Agreement) for developingspecial-purpose hardware and software for cal-culating molecular dynamics simulations of bio-logical macromolecules. As part of the projectthe RIKEN Yokohama Institute, Japan, grantsus yearly a new generation of the MD-GRAPEparallel computer valued at 30,000 EUR.The American Chemical Society, USA, has fi-nanced a workstation for Prof. Dr. Du{ankaJaneì~ and other office equipment required forrunning the ACS Editorial Office in Ljubljanaevery year since 2001, for a total cost of ap-proximately 50,000 USD. It is of course diffi-cult to determine the value of the promotionof Slovenia that has occurred in every issue ofthe J. Chem. Info. Model. (IF=3.643, SE(2/94))since 2001 under the heading of Editors:http://pubs.acs.org/journals/jcisd8/editors.htmlwhere it is written: Dusanka Janezic, NationalInstitute of Chemistry, Hajdrihova 19, SI-1000Ljubljana, Slovenia, E-mail: [email protected].

We collaborate on financed bilateral projectswith researchers from the following countries:- USA, Dr. Bernard R. Brooks, National Insti-

tutes of Health, Bethesda, MD;

- Croatia, Dr. Sonja Nikoli}, Institute RudjerBoskovi}, Zagreb;

- Croatia, Dr. Sanja Tomi}, Institute RudjerBoskovi}, Zagreb;

- Romania, Dr. Mircea Diudea, University ofCluj, Cluj;

- Poland, Dr. Aleksander Koll, University ofWroclav, Wroclav;

- Russia, Dr. Vladimir Poroikov, Institute of Bio-medical Chemistry of Russian Academy ofMedical Sciences, Moscow;

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- Sofinanciranje znanstveno raziskovalnegasodelovanja med RS in Republiko Madàrsko:dr. Erika Balog, Semmelweis University,Budimpe{ta (Vodja: doc. dr. Franci Merzel).

POMEMBNI IN[TRUMENTI IN OPREMANadgradili smo obstoje~i vzporedni ra~unalniskisistem VRANA-12 za izvajanje kvantnih inklasi~nih simulacij ter izgradili nov vzporednira~unalni{ki sistem KAVKA na katerem jein{taliran stre`nik ProBiS – Protein Binding SitePrediction.

IZOBRA@EVANJE IN OBISKI / GOSTOVANJA- Prof. dr. Du{anka Janeì~ je bila promovirana

v redno profesorico za podro~je »Matematikav naravoslovju« na Univerzi na Primorskem,Fakulteti za matematiko, naravoslovje ininformacijske tehnologije.

- Mlademu raziskovalcu Nejcu Carlu je bila naFakulteti za kemijo in kemijsko tehnologijo,UL, odobrena tema za doktorsko disertacijoz naslovom “Uporaba metod molekularnegamodeliranja za {tudij interakcij biolo{kihmakromolekul”. Za mentorico je bila imeno-vana prof. dr. Du{anka Janeì~.

- Prof. dr. Du{anka Janeì~ je bila mentoricapri magistrskih delih Rozman Kati in LeskovecMeharich Mojce na Fakulteti za matematiko,naravoslovje in informacijske tehnologijeUniverze na Primorskem, Koper.

- Prof. dr. Du{anka Janeì~ je bila ~lanicakomisije za zagovor doktorata na Fakultetiza farmacijo, UL (Andreja Kova~) ter ~lanicakomisije za zagovor doktorata na Universityof Cluj, Romunija (Nagy, Csaba L.).

- Doc. dr. Franci Merzel je bil somentor pridiplomskem delu Ljubeti~ Ajasja ter mentorza Krkino nagrado (Tina Ukmar).

- Hungary, Dr. Erika Balog, Semmelweis Uni-versity, Budapest.

MAJOR EQUIPMENTWe have upgraded the existing VRANA-12(CROW) computer cluster to perform quantumand classical molecular simulations. We havealso deployed a new cluster, KAVKA, for theProBiS – Protein Binding Site Prediction serversoftware.

EDUCATION AND IMPORTANT VISITS- Prof. Dr. Du{anka Janeì~ has been elected

to the position of Full Professor for “Math-ematics in Natural Sciences” at the Facultyfor Mathematics, Natural Sciences and Infor-mation Technology, University of Primorska.

- The Faculty of Chemistry and Chemical Tech-nology has confirmed the thesis topic “Useof Molecular Modeling for the Study of In-teractions of Biological Macromolecules” toYoung Researcher Nejc Carl. Prof. Dr. Du{ankaJaneì~ was appointed as the advisor.

- Prof. Dr. Du{anka Janeì~ was the masterswork advisor for Kati Rozman and MojcaLeskovec Meharich at the Faculty of Math-ematics, Natural Sciences and InformationTechnologies, University of Primorska, Koper,Slovenia.

- Prof. Dr. Du{anka Janeì~ was part of the the-sis committee at the University of Ljubljanafor Andreja Kova~ and part of the thesis com-mittee at the University of Cluj, Romania(Nagy, Csaba L.).

- Dr. Franci Merzel, Assist. Prof., was a co-ad-visor for the bachelor work for Ajasja Ljubeti~and the advisor for a Krka award (TinaUkmar).

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213

Izbrana bibliografija v letu 2009Selected Bibliography in Year 2009

L01Laboratorij za ra~unalni{ke bioznanostiin bioinformatiko

Laboratory for the Biocomputingand Bioinformatics

V celoti objavljeni ~lanki (znanstveni, strokovni, poljudni) / Full Text Articles

1. PAUKNER, Susanne, HESSE, Lars, PRE@ELJ, Andrej, [OLMAJER, Toma`, URLEB, Uro{. In vitroactivity of LK-157, a novel tricyclic carbapenem as broad-spectrum beta-lactamase inhibitor.Antimicrob Agents Chemother, 2009, no. 2, vol. 53, str. 505-511. ¢COBISS.SI-ID 1374812¥

2. PERDIH, Andrej, KOVA^, Andreja, WOLBER, Gerhard, BLANOT, Didier, GOBEC, Stanislav,[OLMAJER, Toma`. Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterialMurD and MurE ligases by structure-based virtual screening approach. Bioorg. med. chem.lett.. ¢Print ed.¥, 2009, vol. 19, no. 10, str. 2668-2673.¢COBISS.SI-ID 2534001¥

3. XU, Dong, STARE, Jernej, COOKSY, Andrew L. Solving the vibrational Schrödinger equationon an arbitrary multidimensional potential energy surface by the finite element method.Comput. phys. commun.. ¢Print ed.¥, 2009, vol. 180, no. 11, str. 2079-2094. ¢COBISS.SI-ID4346650¥

4. KR@AN, Mojca, MAVRI, Janez. Carcinogenicity of styrene oxide : calculation of chemicalreactivity. Croat. chem. acta, 2009, vol. 82, no. 1, str. 317-322. ¢COBISS.SI-ID 4186650¥

5. STARE, Jernej, HENSON, Neil J., ECKERT, Jürgen. Mechanistic aspects of propene epoxidationby hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeoliteframework of TS-1. J. chem. inf. mod., 2009, vol. 49, issue 4, str. 833-846. ¢COBISS.SI-ID4121370¥

6. PERDIH, Andrej, BREN, Urban, [OLMAJER, Toma`. Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase. J. mol. model., 2009, vol. 15, no. 8, str.983-996. ¢COBISS.SI-ID 4090650¥

7. MOHAÊK-GRO[EV, Vlasta, GRDADOLNIK, Joè, STARE, Jernej, HAD@I, Du{an. Identificationof hydrogen bond modes in polarized Raman spectra of single crystals of ¢alpha¥-oxalic aciddihydrate. J. Raman spectrosc., 2009, issue 11, vol. 40, str. 1605-1614, doi: 10.1002/jrs.2308.¢COBISS.SI-ID 4189210¥

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8. PERDIH, Andrej, HODO[ÊK, Milan, [OLMAJER, Toma`. MurD ligase from E. coli : tetrahedralintermediate formation study by hybrid quantum mechanical/molecular mechanical replicapath method. Proteins. ¢Print ed.¥, 2009, vol. 74, no. 3, str. 744-759. ¢COBISS.SI-ID 3978778¥

Monografije in sestavki v monografijah / Monographs and Contributions in Monographs

9. BOR[TNIK, Branko, OBLAK, Borut Tone, PUMPERNIK, Danilo. The evolutionary constraints inmutational replacements. V: PONTAROTTI, Pierre (ur.). Evolutionary biology : concept,modeling, and application. Berlin: Springer, 2009, str. 253-267. ¢COBISS.SI-ID 4299290¥

10. BOR[TNIK, Branko, OBLAK, Borut, PUMPERNIK, Danilo. Itinerant Genome. V.: MATSUMOTO,Akio, NAKANO, Mai (ur.). The Human Genome: Features, Variations, and Genetic Disorders.New York: Nova Science Publishers, 2009, str. 125-140. (COBISS.SI-ID 4351002)

Doktorati, magisteriji, diplome / Ph.D., M.Sc. and B.Sc. Theses

11. PERDIH, Andrej. Dinami~ni model encima MurD iz E. coli in in silico na~rtovanje novihinhibitorjev = Dynamical model of the E. coli MurD enzyme and in silico design of novelinhibitors : doktorska disertacija. Ljubljana: ¢A. Perdih¥, 2009. 166 str., ilustr., preglednice.¢COBISS.SI-ID 245586688¥

Mentorstva / Mentorship

12. PERDIH, Andrej, [olmajer, Toma` (mentor). Dinami~ni model encima MurD iz E. coli in insilico na~rtovanje novih inhibitorjev = Dynamical model of the E. coli MurD enzyme and insilico design of novel inhibitors : doktorska disertacija. Ljubljana: ¢A. Perdih¥, 2009. 166 str.,ilustr., preglednice. ¢COBISS.SI-ID 245586688¥

13. OBLAK, Borut Tone, Bor{tnik, Branko (mentor). Evolutionary dynamics of DNA and aminoacid sequences : doctoral thesis = Evolucijska dinamika na ravni nukleotidnih in aminokislinskihzaporedij : doktorska disertacija. Ljubljana: ¢B. T. Oblak¥, 2009. 101 str., graf. prikazi.¢COBISS.SI-ID 2193764¥

Uredni{tva / Editorships

14. Acta chimica slovenica. Mavri, Janez (~lan uredni{kega odbora 2005-). ¢Tiskana izd.¥. Ljubljana:Slovensko kemijsko dru{tvo: =Slovenian Chemical Society, 1993-. ISSN 1318-0207.¢COBISS.SI-ID 14086149¥

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1. KLANJ[EK GUNDE, Marta, HAUPTMAN, Nina, MAÊK, Marijan, KUNAVER, Matja`. Theinfluence of hard-baking temperature applied for SU8 sensor layer on the sensitivity ofcapacitive chemical sensor. Appl. phys., A, Mater. sci. process. (Print), 2009, vol. 95, no. 3,str. 673-680. ¢COBISS.SI-ID 4060442¥

2. TOM[I^, Brigita, SIMONÎ^, Barbara, OREL, Boris, @ERJAV, Metka, SCHROERS, Hans-Josef,SIMONÎ^, Andrej, SAMARD@IJA, Zoran. Antimicrobial activity of AgCl embedded in a silicamatrix on cotton fabric. Carbohydr. polym.. ¢Print ed.¥, 2009, vol. 75, iss. 4, str. 618-626,graf. prikazi, ilustr. ¢COBISS.SI-ID 2820968

3. KLANJ[EK GUNDE, Marta, AHTIK, Jure, GOLOB, Gorazd, OPARA KRA[OVEC, Ur{a. Colorrendering properties of light continuously modulated by an electrochromic switchable device.Color res. appl.. ¢Print ed.¥, 2009, vol. 34, no. 4, str. 321-329. ¢COBISS.SI-ID 4166426)

4. BITENC, Marko, PODBR[ÊK, Peter, CRNJAK OREL, Zorica, CLEVELAND, Michael A., PARAMO,Jorge Antonio, PETERS, Raul M., STRZHEMECHNY, Yuri M. Correlation between morphologyand defect luminescence in precipitated ZnO nanorod powders. Cryst. growth des., 2009,vol. 9, no. 2, str. 997-1001. ¢COBISS.SI-ID 4097050)

5. CVELBAR, Uro{, MOZETI^, Miran, HAUPTMAN, Nina, KLANJ[EK GUNDE, Marta. Degradationof Staphylococcus aureus bacteria by neutral oxygen atoms. J. appl. phys., 2009, vol. 106,no. 10, str. 103303-1-103303-5. ¢COBISS.SI-ID 23130663)

6. HAUPTMAN, Nina, @VEGLI^, Ma{a, MAÊK, Marijan, KLANJ[EK GUNDE, Marta. Carbonbased conductive photoresist. J. Mater. Sci., 2009, vol. 44, no. 1/2, str. 4625-4632. ¢COBISS.SI-ID 4191002)

7. LAVRENÎ^ [TANGAR, Ur{ka, SASSI, Alessandro, VENZO, Alfonso, ZATTIN, Andrea, JAPELJ,Bo{tjan, OREL, Boris, GROSS, Silvia. IR and NMR time-resolved studies on the hydrolysis andcondensation of methacryloxyalkylsilanes. J. sol-gel sci. technol., 2009, vol. 49, no. 3, str.329-335. ¢COBISS.SI-ID 1063931)

L02Laboratorij za spektroskopijo materialov

Laboratory for Spectroscopy of Materials

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8. VIL^NIK, Alja`, JERMAN, Ivan, [URCA VUK, Angela, KO@ELJ, Matja`, OREL, Boris, TOM[I^,Brigita, SIMONÎ^, Barbara, KOVA^, Janez. Structural properties and antibacterial effects ofhydrophobic and oleophobic sol?gel coatings for cotton fabrics. Langmuir, 2009, vol. 25,issue 10, str. 5869-80. ¢COBISS.SI-ID 4133146¥

9. BITENC, Marko, CRNJAK OREL, Zorica. Synthesis and characterization of crystalline hexagonalbipods of zinc oxide. Mater. res. bull.. ¢Print ed.¥, 2009, vol. 44, no. 2, str. 381-387. ¢COBISS.SI-ID 3948314¥

10. PODBR[ÊK, Peter, CRNJAK OREL, Zorica, MAÊK, Jadran. Low temperature synthesis ofporous copper/zinc oxide. Mater. res. bull.. ¢Print ed.¥, 2009, vol. 44, no. 8, str. 1642-1646.¢COBISS.SI-ID 4156186¥

11. UNKAR, Ita, CVELBAR, Uro{, VESEL, Alenka, HAUPTMAN, Nina, MOZETI^, Miran. The role ofcrystallinity on polymer interaction with oxygen plasma. Plasma processes polym. (Print),2009, vol. 6, no. 10, str. 667-675. ¢COBISS.SI-ID 23013415¥

12. KUNI^, Roman, KO@ELJ, Matja`, OREL, Boris, [URCA VUK, Angela, VIL^NIK, Alja`, SLEMENIKPER[E, Lidija, MERLINI, Du{an, BRUNOLD, Stefan. Adhesion and thermal stability of thicknessinsesitive spectrally selective (TISS) polyurethane-based paint coatings on copper substrates.Sol. energy mater. sol. cells. ¢Print ed.¥, 2009, vol. 93, no. 5, str. 630-640. ¢COBISS.SI-ID4117018¥

13. KO@ELJ, Matja`, [URCA VUK, Angela, JERMAN, Ivan, OREL, Boris. Corrosion protection ofSunselect, a sptectrally selective solar absorber coating, by (3-mercaptopropyl)trimethoxysilane. Sol. energy mater. sol. cells. ¢Print ed.¥, 2009, vol. 93, no.10, str. 1733-1742. ¢COBISS.SI-ID 4211226¥

14. JERMAN, Ivan, [URCA VUK, Angela, KO@ELJ, Matja`, OREL, Boris. Primerjava korozijskihlastnosti razli~nih multifunkcionaliziranih POSS-prevlek na zlitini AA 2024 = Comparison ofcorrosion properties of various multifunctionalised POSS coatings on AA 2024 alloy.Vakuumist, 2009, let. 29, {t. 3, str. 19-25. ¢COBISS.SI-ID 4310810¥

15. OREL, Boris, [KRLEC, Janez. Fotoelektrokemijske celice so lahko aletrnativa silicijevimfotocelicam. Avtomatika (1999). ¢Tiskana izd.¥, 2009, letn. ¢10¥, {t. 93, str. 30, ilustr.¢COBISS.SI-ID 4236826¥

16. MUCK, Tadeja, STARE[INI^, Marica, KLANJ[EK GUNDE, Marta. Tiskana organska elektronika.Grafi~ar (Ljubl.), 2009, ¢[t.¥ 1, str. 16-¢19¥, ilustr. ¢COBISS.SI-ID 2173296¥

17. DAMLJANOVI], Ivan, ÔLOVI], Marija, VUKI]EVI], Mirjana, MANOJLOVI], Dragan,RADULOVI], Niko, WURST, Klaus, LAUS, Gerhard, RATKOVI], Zoran, JOKSOVI], Milan D.,VUKI]EVI], Rastko D. Synthesis, spectral characterization and electrochemical properties of1H-3-(o-, m- and p-ferrocenylphenyl)-1-phenylpyrazole-4-carboxaldehydes. J. organomet.chem.. ¢Print ed.¥, 2009, vol. 694, no. 9-10, str. 1575-1580. ¢COBISS.SI-ID 4348186¥

217


V celoti objavljeni prispevki s konferenc / Full Text Conference Contributions

18. KULÂR, Rahela, FRI[KOVEC, Mojca, KNE[AUREK, Nina, SU[IN, Barbara, KLANJ[EK GUNDE,Marta. Colour changes of UV-curing thermochroming inks. V: 36th International ResearchConference iarigai, 13-16 September 2009, Stockholm, Sweden. Advances in printing andmedia technology : ¢book of extended abstracts¥. Stockholm: INNVENTIA AB: InternationalAssociation of Research Organizations for the Information, Media and Graphic Arts Industries,2009, str. 1-4, ilustr. ¢COBISS.SI-ID 4250394¥

19. @VEGLI^, Ma{a, DEM[AR, Valerija, URBAS, Ra{a, HAUPTMAN, Nina, MAÊK, Marijan,KLANJ[EK GUNDE, Marta. Electrical resistivity of screen printed conductive lines. V: 36thInternational Research Conference iarigai, 13-16 September 2009, Stockholm, Sweden.Advances in printing and media technology : ¢book of extended abstracts¥. Stockholm:INNVENTIA AB: International Association of Research Organizations for the Information,Media and Graphic Arts Industries, 2009, str. 1-4, ilustr. ¢COBISS.SI-ID 4250138¥

20. CRNJAK OREL, Zorica, AN@LOVAR, Alojz, @IGON, Majda. Nanocomposites as an effective UVabsorber with nano size zinc oxide and PMMA. V: HUI, David (ur.). The Seventeenth annualinternational conference on composites/nano engineering, July 26 - August 1, 2009, Honolulu,Hawaii, USA : ICCE 17 : ¢proceedings¥. New Orleans: International Community for CompositesEngineering, 2009, str. 1-4. ¢COBISS.SI-ID 4215322¥

21. HAUPTMAN, Nina, VESEL, Alenka, IVANOVSKI, Vladimir, KLANJ[EK GUNDE, Marta. Carbonblack powders : morphology, degree of disorder and surface chemical structure. V: CVELBAR,Uro{ (ur.), MOZETI^, Miran (ur.). 2nd International Conference on Advanced PlasmaTechnologies (iCAPT-II) & 1st International Plasma Nanoscience Symposium (iPlasmaNanoSym-I), September29th - October 2nd 2009, Piran, Slovenia. Conference proceedings. Ljubljana:Slovenian Society for Vacuum Technique: = DVTS - Dru{tvo za vakuumsko tehniko Slovenije,2009, str. 99-102. ¢COBISS.SI-ID 22997031¥

22. KUNAVER, Matja`, KLANJ[EK GUNDE, Marta, MOZETI^, Miran, CVELBAR, Uro{, KUNAVER,Matev`. The degree of dispersion of pigments in powder coatings. V: CVELBAR, Uro{ (ur.),MOZETI^, Miran (ur.). 2nd International Conference on Advanced Plasma Technologies (iCAPT-II) & 1st International Plasma Nanoscience Symposium (iPlasmaNanoSym-I), September29th- October 2nd 2009, Piran, Slovenia. Conference proceedings. Ljubljana: Slovenian Societyfor Vacuum Technique: = DVTS - Dru{tvo za vakuumsko tehniko Slovenije, 2009, str. 220-223. ¢COBISS.SI-ID 22990119¥

23. KULÂR, Rahela, FRI[KOVEC, Mojca, KLANJ[EK GUNDE, Marta, KNE[AUREK, Nina, LOZO,Branka. Some experimental properties on reversibility of leucodye thermochromic inks. V: 9Seminar in Graphic Arts, 23rd and 24th September 2009, Pardubice. Conference proceedings.Pardubice: University of Pardubice, Department of Graphic Arts and Photophysics, 2009, str.48-53, ilustr. ¢COBISS.SI-ID 4270618¥

24. @VEGLI^, Ma{a, MAÊK, Marijan, URBAS, Ra{a, HAUPTMAN, Nina, KLANJ[EK GUNDE, Marta.Screen printed electrically conductive lines for printed electronics. V: 9 Seminar in GraphicArts, 23rd and 24th September 2009, Pardubice. Conference proceedings. Pardubice:

218


University of Pardubice, Department of Graphic Arts and Photophysics, 2009, str. 89-95,ilustr. ¢COBISS.SI-ID 4270874¥

25. JERMAN, Ivan, [URCA VUK, Angela, SLEMENIK PER[E, Lidija, OREL, Boris. Razvoj materialovpo postopkih sol-gel ter njihova uporaba v sistemih za izkori{~anje nekonvencionalnih virovenergije. V: VUKELI^, @eljko (ur.). Energetsko u~inkovita gradnja : zbornik 9. dneva inènirjev,¢Maribor, 14. oktobra 2009¥. Ljubljana: IZS - Inènirska zbornica Slovenije, 2009, str. 31-37.¢COBISS.SI-ID 4333338¥

26. MUCK, Tadeja, STARE[INI^, Marica, STANI], Maja, KLANJ[EK GUNDE, Marta. Evaluation oforganic electronic printability by image analysis. V: International Conference and Exhibitionfor the Organic and Printed Electronics Industry, June 23-25, 2009, Frankfurt, Germany.International Conference and exhibition for the organic and printed electronics industry.Frankfurt: oe-a, Organic Electronics Association: Messe Frankfurt, 2009, 3 str. ¢COBISS.SI-ID2215280¥

27. KULÂR, Rahela, FRI[KOVEC, Mojca, KLANJ[EK GUNDE, Marta, KNE[AUREK, Nina.Colorimetric properties of UV-thermochromic inks. V: BOLANÂ, Zdenka (ur.). 13thInternational conference on printing, design and graphic communications : Bla` Baromi} 09: September 30th - October 2nd, 2009 : proceedings. Zagreb: University of Zagreb, Facultyof Graphic Arts, Croatia ¢etc.¥, 2009, str. 89-93. ¢COBISS.SI-ID 4276506¥

28. HAUPTMAN, Nina, KLANJ[EK GUNDE, Marta, MAÊK, Marijan. Photolithographical propertiesof carbon black/epoxy conductive photoresist. V: TOPI^, Marko (ur.), KR^, Janez (ur.), [ORLI,Iztok (ur.). 45th International Conference on Microelectronics, Devices and Materials andthe Workshop on Advanced Photovoltaic Devices and Technologies, September 9 - September11, 2009, Postojna, Slovenia. Proceedings. Ljubljana: MIDEM - Society for Microelectronics,Electronic Components and Materials, 2009, str. 305-309, ilustr. ¢COBISS.SI-ID 7302484¥

29. AN@LOVAR, Alojz, CRNJAK OREL, Zorica, @IGON, Majda. Poli(metilmetakrilat)ni nanokompozitis ZnO kot u~inkovitim UV absorberjem = Poly(methyl methacrylate) nanocomposites withZnO as an efficient UV absorber. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.).Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥,str. 1-7. ¢COBISS.SI-ID 4282394¥


30. KLANJ[EK GUNDE, Marta. Special glazing systems for architectural applications : annex 1. V:BRISTOW, T... (ur.), KLANJ[EK GUNDE, Marta (ur.). Indoor daylight illuminants : technicalreport, (CIE, 184:2009). Vienna: Commission internationale de l’Eclairage, CIE Central Bureau,2009, str. 11-14. ¢COBISS.SI-ID 4128538¥

31. MIHELI^, Barbara, TORKAR, Gregor, MATI, Danica, KLANJ[EK GUNDE, Marta, JERMAN, Riko.Naravoslovje 6 : 6. razred osnovne {ole, U~benik. 1. izd. Ljubljana: Rokus Klett, 2009. 151str., ilustr. ¢COBISS.SI-ID 243484160¥

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32. KOLMAN, Andreja, MATI, Danica, PINTAR, Danica, FURLAN, Irena, KLANJ[EK GUNDE, Marta,JERMAN, Riko, OCEPEK, Rudi. Naravoslovje 7 : 7. razred osnovne {ole, U~benik. 2. izd.Ljubljana: Rokus Klett, 2009. 174 str., ilustr. ¢COBISS.SI-ID 244724480¥

33. KOLMAN, Andreja, MATI, Danica, FURLAN, Irena, KLANJ[EK GUNDE, Marta, @IBERT, Joì,JAKLIN, Matja`, JERMAN, Riko, OMLADI^, Maja (ur.). Naravoslovje in tehnika 4, U~benik zanaravoslovje in tehniko v ~etrtem razredu osnovne {ole. 3. posodobljena izd. Ljubljana: RokusKlett, 2009. 98 str., ilustr. ¢COBISS.SI-ID 244025088¥

34. KOLMAN, Andreja, MATI, Danica, PINTAR, Danica, FURLAN, Irena, KLANJ[EK GUNDE, Marta,JERMAN, Riko, OCEPEK, Rudi. Naravoslovje 7, Delovni zvezek : 7. razred osnovne {ole. 2. izd.Ljubljana: Rokus Klett, 2009. 119 str., ilustr. ¢COBISS.SI-ID 244724736¥

35. KOLMAN, Andreja, MATI, Danica, FURLAN, Irena, @IBERT, Joì, KLANJ[EK GUNDE, Marta,JAKLIN, Matja`, JERMAN, Riko. Naravoslovje in tehnika 4, Delovni zvezek za naravoslovje intehniko v ~etrtem razredu osnovne {ole. 3. izd. Ljubljana: Rokus Klett, 2009. 2 zv., ilustr.¢COBISS.SI-ID 244055040¥

Patenti in patentne prijave

36. KO@ELJ, Matja`, OREL, Boris, STEINBÜCHER, Miha, JERMAN, Ivan, VODLAN, Marjanca.Amilosilane modified pigments for spectrally selective coatings, method for preparation andtheir use as coatings = Pigmenti, modificirani z aminosilani za spektralno selektivne premaze,metoda za njihovo pripravo in uporabo v premazih : Slovenian patent application no. P-200900147 (22 May 2009). Ljubljana: Urad Republike Slovenije za intelektualno lastnino,2009. 25 str., ilustr. ¢COBISS.SI-ID 4235546¥

37. KO@ELJ, Matja`, OREL, Boris, [URCA VUK, Angela, JERMAN, Ivan. Method for preparationsol-gel corrosion protecting coatings for solar absorbers = Postopek za sol-gel pripravokorozijsko za{~itnih prevlek za son~ne zbiralnike : Slovenian patent application no. P-200900085 (30 March 2009). Ljubljana: Urad Republike Slovenije za intelektualno lastnino,2009. 15 str., ilustr. ¢COBISS.SI-ID 4235290¥

38. AN@LOVAR, Alojz, CRNJAK OREL, Zorica, @IGON, Majda. Nanoparticles and nanowires ofZnO with organophilic surfaces and their nanocomposites with poly(methyl methacrylate) :international publication number WO 2009/064260 A2, international publication date 22May 2009 : published also as WO2009064260 (A3), SI22669 (A). ¢S.l.: s.n.¥, 2009. 16 str.¢COBISS.SI-ID 4139034¥


39. JERMAN, Ivan. Polifunkcionalizirani poliedri~ni silseskvioksani kot modifikatorji povr{in kovin,tekstila in polimernih veziv : doktorska disertacija. Ljubljana: ¢I. Jerman¥, 2009. V, 131 f.,ilustr. ¢COBISS.SI-ID 246308096¥

40. JAPI], Dajana. Sinteza in karakterizacija cirkonijevega oksida hidrazin karboksilata : diplomskodelo. Ljubljana: ¢D. Japi}¥, 2009. IX, 52 f., ilustr. ¢COBISS.SI-ID 30606853¥

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41. JERMAN, Ivan, Orel, Boris (mentor). Polifunkcionalizirani poliedri~ni silseskvioksani kotmodifikatorji povr{in kovin, tekstila in polimernih veziv : doktorska disertacija. Ljubljana: ¢I.Jerman¥, 2009. V, 131 f., ilustr. ¢COBISS.SI-ID 246308096¥

42. VIL^NIK, Alja`, Orel, Boris (mentor), Krajnc, Matja` (komentor). Razvoj tehnologij za pripravoza{~itnih filmov po sol-gel postopkih : doktorska disertacija. Ljubljana: ¢A. Vil~nik¥, 2009.141 f., ilustr., tabele. ¢COBISS.SI-ID 247505920¥

43. FLA[KER, Ana, Klanj{ek Gunde, Marta (mentor), Sever [kapin, Andrijana (komentor), Urbas,Ra{a (komentor). Mo`nosti tiska fotokatalitsko aktivnih snovi : diplomsko delo = Printingpossibilities of photocatalytically active materials. Ljubljana: ¢A. Fla{ker¥, 2009. XIV, 54 f.,ilustr. ¢COBISS.SI-ID 2282864¥

44. ROZMAN, Jana, Klanj{ek Gunde, Marta (mentor). Sitotisk tiskarskih barv, ki vsebujejo luske :diplomsko delo = Screen printing with printing inks, containing flakes. Ljubljana: ¢J. Rozman¥,2009. XV, 90 f., ilustr. ¢COBISS.SI-ID 2329968¥

45. TOM[I^, Brigita, Simon~i~, Barbara (mentor), Orel, Boris (komentor). Influence of finishingon biodegradation of natural cellulose fibres : ph. d. thesis. Ljubljana: ¢B. Tom{i~¥, 2009.XVIII, 234 f., ilustr. ¢COBISS.SI-ID 245185280¥

46. DEM[AR, Valerija, Bra~ko, Sabina (mentor), Klanj{ek Gunde, Marta (komentor), Urbas,Ra{a (komentor). Izdelava antene RFID v tehniki sitotiska : diplomsko delo = Making a RFIDantenna in technology of screen printing. Ljubljana: ¢V. Dem{ar¥, 2009. XIII, 61 f., ilustr.¢COBISS.SI-ID 2186608¥


47. BRISTOW, Tony, (ur.), KLANJ[EK GUNDE, Marta (ur.). Indoor daylight illuminants : technicalreport, (CIE, 184:2009). Vienna: Commission internationale de l’Eclairage, CIE Central Bureau,2009. VI, 14 str. ISBN 978-3-901906-74-9. ¢COBISS.SI-ID 4128282¥

48. World journal of engineering. Crnjak Orel, Zorica (~lan uredni{kega odbora 2009-). Toronto:Sun Light Publishing Canada. ISSN 1708-5284. ¢COBISS.SI-ID 4157466¥

Intervjuji / Interviews

49. OREL, Boris. Bomo fotovoltai~ne sisteme izdelovali ali le (pre)prodajali? : Son~ni energetiki.Obrtnik, junij 2009, letn. 38, {t. 6, str. 78. ¢COBISS.SI-ID 4166170¥

50. OREL, Boris. Znanje in njegova uporabna vrednost : Laboratorij za spektroskopijo Kemijskegain{tituta v Ljubljani. Obrtnik, februar 2009, letn. 38, {t. 2, str. 76. ¢COBISS.SI-ID 4089370¥

51. [KRLEC, Janez, OREL, Boris. Tudi s son~nimi sprejemniki do potrebne energije. Ve~er (Marib.).¢Tiskana izd.¥, 26. avg. 2009, let. 65, {t. 186, str. 13, ilustr. ¢COBISS.SI-ID 4237082¥

221



1. KUZMANOVSKI, Igor, NOVI^, Marjana, TRPKOVSKA, Mira. Automatic adjustment of therelative importance of different input variables for optimization of counter-propagationartificial neural networks. Anal. chim. acta. ¢Print ed.¥, 2009, vol. 642, issues 1/2, str. 142-147. ¢COBISS.SI-ID 4088090¥

2. NOVI^, Marjana, GRO[ELJ, Neva. Bottle-neck type of neural network as a mapping devicetowards food specifications. Anal. chim. acta. ¢Print ed.¥, 2009, vol. 649, no. 1, str. 68-74.¢COBISS.SI-ID 4194842¥

3. RANDI], Milan, VRA^KO, Marjan, NOVI^, Marjana, PLAV[I], Dejan. Spectrum-like graphicalrepresentation of RNA secondary structure. Int. j. quant. chem., 2009, vol. 109, no. 13,2982-2995. ¢COBISS.SI-ID 4201242¥

4. RANDI], Milan, NOVI^, Marjana, VIKI]-TOPI], Draèn, PLAV[I], Dejan. On intramolecularaverage ¢sup¥(13)C chemical shift in nonanes. Int. j. quant. chem., 2009, vol. 109, no. 13,str. 3093-3102. ¢COBISS.SI-ID 4343834¥

5. ZUPAN, Jure. Koncept mre`nega pomenskega slovarja slovenskih besed. Jez. slovst. (Tisk.izd.). ¢Tiskana izd.¥, 2009, letn. 54, {t. 3/4, str. 139-151, ilustr. ¢COBISS.SI-ID 4310042¥

6. TU[AR, Marjan, NOVI^, Marjana. Data exploration on standard asphalt mix analysis. J.chemom., 2009, vol. 23, issue 6, str. 283-293. http://www3.interscience.wiley.com/journal/122370423/abstract. ¢COBISS.SI-ID 4150042¥

7. DRGAN, Viktor, NOVI^, Marjana, NOVI^, Milko. Computational method for modeling ofgradient separation in ion-exchange chromatography. J. chromatogr., A, 2009, vol. A 1216,no. 37, str. 6502-6510. ¢COBISS.SI-ID 4202266¥

8. RANDI], Milan, MEHULI], Ketij, VUKIÊVI], Damir, PISANSKI, Toma`, VIKI]-TOPI], Draèn,PLAV[I], Dejan. Graphical representation of proteins as four-color maps and their numerical

L03Laboratorij za kemometrijo

Laboratory of Chemometrics

222


characterization. J. mol. graph. model.. ¢Print ed.¥, 2009, vol. 27, no. 5, str. 637-641.¢COBISS.SI-ID 4100890¥

9. PANEK, Jaroslaw J., WARD, Thomas R., JEZIERSKA, Aneta, NOVI^, Marjana. Effects oftryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactionsvia molecular dynamics simulations. J. mol. model., 2009, vol. 15, no. 3, str. 257-266.¢COBISS.SI-ID 4083482¥

10. PREVOLNIK, Maja, ÂNDEK POTOKAR, Marjeta, NOVI^, Marjana, [KORJANC, Dejan. Anattempt to predict pork drip loss from pH and colour measurements or near infrared spectrausing artificial neural networks. Meat sci.. ¢Print ed.¥, 2009, vol. 83, {t. 3, str. 405-411,¢COBISS.SI-ID 3025512¥

11. KHARCHEVNIKOVA, Nina, BLINOVA, V..., DOBRININ, D..., FJODOROVA, Natalja Stanislavovna,NOVI^, Marjana, VRA^KO, Marjan. Intelllectual analysis of carcinogenicity of chemicalcompounds using DCM method. Nau~no-teh. inf. - Vses. inst. nau~n. teh. inf., Ser. 2, 2009,no. 11, str. 18-23. ¢COBISS.SI-ID 4343322¥

12. JEZIERSKA, Aneta, NOVI^, Marjana, PANEK, Jaroslaw J. The nature of hydrogen bonding inselected hydrazide derivatives investigated via static models and Car-Parrinello moleculardynamics. Pol. J. Chem., 2009, vol. 783, no. 5, str. 799-819. ¢COBISS.SI-ID 4144410¥

13. BOLÎ^ TAVÂR, Mateja, VRA^KO, Marjan. Assessing the reproductive toxicity of some(con)azole compounds using a structure-activity relationship approach. SAR QSAR environ.res., 2009, vol. 20, no. 7/8, str. 711-725. ¢COBISS.SI-ID 4344346¥

14. ROY CHOUDHURY, Amrita, NOVI^, Marjana. Data-driven model for the prediction of proteintransmembrane regions. SAR QSAR environ. res., 2009, vol. 20, no. 7/8, str. 741-754.¢COBISS.SI-ID 4344090¥

15. LENART, Stanislav, RAVNIKAR TURK, Mojca, TU[AR, Marjan. Dober material ne pomeni nujnotudi bolj{e nosilnosti : testna polja za izbolj{ave cestnih konstrukcij. Delo (Ljubl.), 2. jul. 2009,leto 51, {t. 150, str. 17, ilustr. ¢COBISS.SI-ID 4305434¥


16. TU[AR, Marjan, RAVNIKAR TURK, Mojca, BANKOWSKI, Wojciech, WIMAN, Leif G., KALMAN,Björn. Evaluation of modified bitumen, High Modulus Asphalt Concrete and steel mesh asmaterials for road upgrading. V: LOIZOS, Andreas (ur.). Advanced testing and characterizationof bituminous materials : proceedings of the 7th International RILEM symposium ATCBM09on advanced testing and characterization of bituminous materials, Rhodes, Greece, 27-29May 2009. Boca Raton: CRC Press; London: Taylor & Francis Group, 2009, str. 443-452, ilustr.¢COBISS.SI-ID 4167706¥

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17. TU[AR, Marjan. Performance of composite dust in asphalt mixture as an additive to filler. V:SYBILSKI, Dariusz (ur.). Second international conference Environmentally friendly roads ¢also¥EnviRoad : Warshaw, 15-16 October 2009 : ¢proceedings¥. Warshaw: RILEM, 2009, 8 str.¢COBISS.SI-ID 4306714¥

18. TU[AR, Marjan. Uporaba recikliranih materialov in sekundarnih surovin v cestogradnji =Usage of recycled and secondary raw materials in pavements. V: GLAVI^, Peter (ur.),BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25.september 2009. Maribor: FKKT, ¢2009¥, 7 str. ¢COBISS.SI-ID 4273434¥

19. NOVI^, Marjana, ROY CHOUDHURY, Amrita. Clustering of protein transmembrane regionsusing chemometric tools. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenskikemijski dnevi 2009, Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥, 7 str.¢COBISS.SI-ID 4377370)

20. TU[AR, Marjan, RAVNIKAR TURK, Mojca. Ovrednotenje materialov za izbolj{anje cest. V:Zbornik referatov. Ljubljana: ZAS, Zdruènje asfalterjev Slovenije, 2009, str. 107-118.¢COBISS.SI-ID 4351770¥


21. NOVI^, Marjana, VRA^KO, Marjan. Kohonen and counter-propagation neural networksemployed for modeling endocrine disruptors. V: DEVILLERS, James (ur.). Endocrine disruptionmodeling, (QSAR in environmental and health sciences). Boca Raton: CRC Press: Taylor &Francis, 2009, str. 199-234. ¢COBISS.SI-ID 4087322¥

22. ZUPAN, Jure. Kemometrija in obdelava eksperimentalnih podatkov. Ljubljana: Kemijski in{titut:In{titut Nove revije, zavod za humanistiko, 2009. 368 str., ilustr. ¢COBISS.SI-ID 249161472¥


23. Acta chimica slovenica. Zupan, Jure (~lan uredni{kega odbora 1995-). ¢Tiskana izd.¥. Ljubljana:Slovensko kemijsko dru{tvo: =Slovenian Chemical Society, 1993-. ISSN 1318-0207.¢COBISS.SI-ID 14086149¥

24. Analytica chimica acta. Zupan, Jure (~lan uredni{kega odbora 1985-). ¢Print ed.¥. New York;Amsterdam: Elsevier, 1947-. ISSN 0003-2670. ¢COBISS.SI-ID 5085447¥

25. Analytical letters. Zupan, Jure (~lan uredni{kega odbora 2002-). New York: M. Dekker. ISSN0003-2719. ¢COBISS.SI-ID 24943360¥

26. Ars mathematica contemporanea. Randi}, Milan (~lan uredni{kega sveta 2008-). ¢Tiskanaizd.¥. Ljubljana: Dru{tvo matematikov, fizikov in astronomov, 2008-. ISSN 1855-3966.¢COBISS.SI-ID 239049984¥

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27. Chemometrics and intelligent laboratory systems. Zupan, Jure (~lan uredni{kega odbora1986-). ¢Print ed.¥. Amsterdam; Oxford; New York; Tokyo: Elsevier, 1986-. ISSN 0169-7439.¢COBISS.SI-ID 6557701¥

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L04Laboratorij za analizno kemijo

Analytical Chemistry Laboratory


1. ELTEREN, Johannes Teun van, TENNENT, N. H., [ELIH, Vid Simon. Multi-element quantificationof ancient/historic glasses by laser ablation inductively coupled plasma mass spectrometryusing sum normalization calibration. Anal. chim. acta. ¢Print ed.¥, 2009, vol. 644, issues 1/2,str. 1-9. ¢COBISS.SI-ID 4149786¥

2. JOVANOVSKI, Vasko, HOÊVAR, Samo B., OGOREVC, Boìdar. Ex situ prepared antimonyfilm electrode for electrochemical stripping measurement of heavy metal ions. Electroanalysis,2009, vol. 21, no. 21, str. 2321-2324. ¢COBISS.SI-ID 4345114¥

3. MAUKO, Lea, OGOREVC, Boìdar, PIHLAR, Boris. Response behavior of amperometric glucosebiosensors based on different carbonsubstrate transducers coated with enzyme-active layer: a comparative study. Electroanalysis, 2009, vol. 21, no. 23, str. 2535-2541. ¢COBISS.SI-ID4345370¥

4. TESAROVÁ, Eva, BALDRIANOVÁ, Lucie, HOÊVAR, Samo B., [VANCARA, Ivan, VYTRAS, Karel,OGOREVC, Boìdar. Anodic stripping voltammetric measurements of trace heavy metals atantimony film carbon paste electrode. Electrochim. acta. ¢Print ed.¥, 2009, issue 5, vol. 54,str. 1506-1510. ¢COBISS.SI-ID 4024602¥

5. NIGOVI], Biljana, [IMUNI], Branimir, HOÊVAR, Samo B.. Voltammetric measurements ofaminosalicylate drugs using bismuth film electrode. Electrochim. acta. ¢Print ed.¥, 2009,issue 24, vol. 54, str. 5678-5683. ¢COBISS.SI-ID 4160282¥

6. GHANEM, Michel Edmons, ELTEREN, Johannes Teun van, ALBACETE, Alfonso, QUINET, Muriel,MARTINEZ-ANDUJAR, Christina, KINET, Jean-Marie, PEREZ-ALFOCEA, Francisco, LUTTS, S.Impact of salinity on nearly reproductive physiology of tomato (Solanum lycopersicum) inrelation to a heterogeneous distribution of toxic ions in flower organs. Functional plantbiology, 2009, vol. 36, no. 2, str. 125-136. ¢COBISS.SI-ID 4143130¥

226


7. DRGAN, Viktor, NOVI^, Marjana, NOVI^, Milko. Computational method for modeling ofgradient separation in ion-exchange chromatography. J. chromatogr., A, 2009, vol. A 1216,no. 37, str. 6502-6510. ¢COBISS.SI-ID 4202266¥

8. ODI^, Du{ko, BUDI^, Bojan, MANDI]-MULEC, Ines, STOPAR, David. Influence of bacteriallysate quality on growth of two bacterioplankton species. Microb. ecol., 2009, str. ¢1-7, vtisku). ¢COBISS.SI-ID 3653496¥

9. JANEVA AZDEJKOVI], Mersida, ELTEREN, Johannes Teun van, @U@EK RO@MAN, Kristina,JA]IMOVI], Radojko, SARANTOPOULOU, Evangelia, KOBE, Spomenka, CEFALAS, Alciviadis-Constantinos. Dual purpose laser ablation-inductively coupled plasma mass spectrometryfor pulsed laser deposition and diagnostics of thin film fabrication : preliminary study. Talanta(Oxford). ¢Print ed.¥, 2009, vol. 79, no. 3, str. 583-589. ¢COBISS.SI-ID 4156442¥

10. ZUPANÎ^, Marija, ZUPANÎ^ JUSTIN, Maja, BUKOVEC, Peter, [ELIH, Vid Simon. Chromiumin soil layers and plants on closed landfill site after landfill leachate application. Waste manag.(Elmsford). ¢Print ed.¥, 2009, vol. 29, no. 6, str. 1860-1869. ¢COBISS.SI-ID 30108165¥


11. GRGI], Irena. Kovine v sledovih v aerosolskih delcih in njihova vloga v atmosferski kemiji =Trace metals in aerosols and their role in atmospheric chemistry. V: GLAVI^, Peter (ur.),BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25.september 2009. Maribor: FKKT, ¢2009¥, 6 str. ¢COBISS.SI-ID 4268058¥


12. JURMAN, Simon, Grgi}, Irena (mentor). [tudija kakovosti zunanjega zraka v okolici proizvodnjeapna in kamnoloma v Solkanu : diplomsko delo. Nova Gorica: ¢S. Jurman¥, 2009. IV, 54, str.,ilustr. ¢COBISS.SI-ID 1303803¥

227



1. DROLC, Andreja, COTMAN, Magda. Integration of metrological principles and performanceevaluation in a proficiency testing scheme in support of the Council Directive 98/83/EC.Accredit. qual. assur., 2009, vol. 14, no. 4, str. 199-205. ¢COBISS.SI-ID 4120346¥

2. COTMAN, Magda, DROLC, Andreja, TI[LER, Tatjana. Interlaboratory studies on wastewatertoxicity using Daphnia magna. Accredit. qual. assur., 2009, vol. 14, no. 6, str. 319-327.¢COBISS.SI-ID 4163610¥

3. JEMEC, Anita. The sensitivity of two biochemical biomarkers in berrestrial isopods after short-term copper exposure = Ob~utljivost dveh biokemijskih biomarkerjev v kopenskih rakih pokratkotrajni izpostavitvi bakru. Acta biol. slov.. ¢Tiskana izd.¥, 2009, vol. 52, {t. 1, str. 69-78.¢COBISS.SI-ID 2159951¥

4. DJINOVI], Petar, KOCJAN, Ur{ka, BATISTA, Jurka, PINTAR, Albin. Synthesis and characterizationof ordered CuO-CeO¢sub¥2 mixed oxides using KIT-6 silica as a hard template. Acta chim.slov.. ¢Tiskana izd.¥, 2009, vol. 56, no. 4, str. 868-877. ¢COBISS.SI-ID 4337178¥

5. JAMNIK, Janko, DOMINKO, Robert, ERJAVEC, Bo{tjan, REM[KAR, Maja, PINTAR, Albin,GABER[ÊK, Miran. Stabilizers of particle size and morphology : a road towards high-rateperformance insertion materials. Adv. mater. (Weinh.), 2009, vol. 21, issues 25/26, str. 2715-2719. ¢COBISS.SI-ID 4161818¥

6. DJINOVI], Petar, BATISTA, Jurka, LEVEC, Janez, PINTAR, Albin. Comparison of water-gasshift reaction activity and long-term stability of nanostructured CuO-CeO¢sub¥2 catalystsprepared by hard template and co-precipitation methods. Appl. catal., A Gen.. ¢Print ed.¥,2009, vol. 364, no. 1/2, str. 156-165. ¢COBISS.SI-ID 4190234)

7. TABOADA, Carmen Diaz, BATISTA, Jurka, PINTAR, Albin, LEVEC, Janez. Preparation,characterization and catalytic properties of carbon nanofiber-supported Pt, Pd, Ru

L05Laboratorij za okoljske vede in inènirstvo

Laboratory for Environmental Sciences andEngineering

228


monometallic particles in aqueous-phase reactions. Appl. catal., B Environ.. ¢Print ed.¥, 2009,vol. 89, no. 3/4, str. 375-382. ¢COBISS.SI-ID 4087834¥

8. DJINOVI], Petar, BATISTA, Jurka, PINTAR, Albin. WGS reaction over nanostructured CuO-CeO¢sub¥2 catalysts prepared by hard template method : characterization, activity anddeactivation. Catal. today. ¢Print ed.¥, 2009, vol. 147, suppl. 1, str. S191-S197. ¢COBISS.SI-ID4219418¥

9. ZUPANÎ^, Gregor Drago, @GAJNAR GOTVAJN, Andreja. Anaerobic treatment ofpharmaceutical waste fermentation broth. Chem. biochem. eng. q., 2009, vol. 23, no. 4, str.485-492. ¢COBISS.SI-ID 33609989¥

10. TI[LER, Tatjana, JEMEC, Anita, MOZETI^, Branka, TREB[E, Polonca. Hazard identification ofimidacloprid to aquatic environment. Chemosphere (Oxford). ¢Print ed.¥, 2009, vol. 76, no.7, str. 907-914. ¢COBISS.SI-ID 4200218¥

11. DROBNE, Damjana, JEMEC, Anita, PIPAN, @iva. In vivo screening to determine hazards ofnanoparticles: nanosized TiO2. Environ. pollut. (1987). ¢Print ed.¥, 2009, issue 4, vol. 157,str. 1157-1164. ¢COBISS.SI-ID 5763705¥

12. VALANT, Janez, DROBNE, Damjana, SEPÎ], Kristina, JEMEC, Anita, KOGEJ, Ksenija,KOSTANJ[EK, Rok. Hazardous potential of manufactured nanoparticles identified by in vivoassay. J. hazard. mater.. ¢Print ed.¥, 2009, issues 1-3, vol. 171, str. 160-165, ilustr. ¢COBISS.SI-ID 6013049)

13. @GAJNAR GOTVAJN, Andreja, TI[LER, Tatjana, ZAGORC-KONÂN, Jana. Comparison ofdifferent treatment strategies for industrial landfill leachate. J. hazard. mater.. ¢Print ed.¥,2009, vol. 162, no. 2/3, str. 1446-1456. ¢COBISS.SI-ID 29958149¥

14. ERJAVEC, Bo{tjan, DOMINKO, Robert, UMEK, Polona, [TURM, Sa{o, PINTAR, Albin,GABER[ÊK, Miran. Tailoring nanostructured TiO¢sub¥2 for high power Li-ion batteries. J.power sources. ¢Print ed.¥, 2009, issue 1, vol. 189, str. 869-874. ¢COBISS.SI-ID 4071706¥

15. @GAJNAR GOTVAJN, Andreja, DERCO, Ján, TI[LER, Tatjana, COTMAN, Magda, ZAGORC-KONÂN, Jana. Removal of organics from different types of landfill leachate by ozonation.Water sci. technol., 2009, vol. 60, no. 3, str. 597-603. ¢COBISS.SI-ID 30672389¥

16. PERSOONE, Guido, BAUDO, Renato, COTMAN, Magda, BLAISE, Christian, THOMPSON,Kenneth Clive, MOREIRA-SANTOS, Matilde, VOLLAT, Bernard, TÖRÖKNE, Andrea, HAN, Taejun.Review on the acute Daphnia magna toxicity test - Evaluation of the sensitivity and theprecision of assays performed with organisms from laboratory cultures or hatched fromdormant eggs = Revue de l}essai aigu de toxicité vis-a`-vis de Daphnia magna - Évaluationde la sensibilité et de la précision des résultats obtenus a` partir d’organismesprovenantd’élevages de laboratoires ou d’organismes éclos d’oeufs de dormance. Knowl. manag. aquat.ecosyst., 2009, vol. 2, no. 393, str. 1-27. ¢COBISS.SI-ID 4287770¥

229


17. GSPAN, Marko, BRILLY, Mitja, GRILC, Viktor. Orodja za ocenjevanje u~inkovitosti upravljanja skomunalno infrastrukturo (Program COST Action C18, 2004-2008) = Tools for performanceassessment of urban infrastructure services (COST ActionC18, 2004-2008). Gradb. vestn.,januar 2009, let. 58, {t. ¢1¥, str. 8-15. ¢COBISS.SI-ID 4084250¥

18. RO[, Milenko. Pripravljena za proizvodnjo : tehnolo{ka voda mora ustrezati zahtevam, ki jihpostavlja proizvodni proces, za katerega se uporablja. Okolje & energija, januar 2009, {t. 1,str. 20. ¢COBISS.SI-ID 4126746¥

19. ZUPANÎ^, Gregor Drago. Energijski potenciali biolo{kih odpadkov. Okolje in odpadki, februar2009, let. 1, {t. 1, str. 8-9. ¢COBISS.SI-ID 4117530¥


20. DROLC, Andreja. Trajnostno zagotavljanje kakovosti rezultatov kemijskega monitoringa vpodporookvirni direktivi o vodah = Sustainable quality assurance program for results ofchemical monitoring in support of the water framework directive. V: GLAVI^, Peter (ur.),BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25.september 2009. Maribor: FKKT, ¢2009¥, str. 1-6. ¢COBISS.SI-ID 4278554¥

21. DROLC, Andreja, RO[, Milenko. Sistem za trajnostno zagotavljanje kakovosti rezultatov merjenjv podporo okvirni direktivi o vodah. V: RO[, Milenko (ur.). Vodni dnevi 2009, Portoro`, 21.-22. oktober 2009. Zbornik referatov : ¢simpozij z mednarodno udele`bo¥. Ljubljana: Slovenskodru{tvo za za{~ito voda, 2009, str. 26-31. ¢COBISS.SI-ID 4299802¥

22. POBER@NIK, Mojca, LEIS, Albrecht, RO[, Milenko, LOBNIK, Aleksandra. Optimiranje kakovostipitne vode z uvajanjem CO¢sub¥2. V: RO[, Milenko (ur.). Vodni dnevi 2009, Portoro`, 21.-22.oktober 2009. Zbornik referatov : ¢simpozij z mednarodno udele`bo¥. Ljubljana: Slovenskodru{tvo za za{~ito voda, 2009, str. 127-136. ¢COBISS.SI-ID 4301082¥

23. DJINOVI], Petar, BATISTA, Jurka, LEVEC, Janez, PINTAR, Albin. Influence of morphological,redox and surface acidity properties on WGS activity of CuO-CeO¢sub¥2 catalysts. V: 20thInternational Symposium on Chemical Reaction Engineering ¢also¥ ISCRE 20, Kyoto, Japan,September 7-10, 2008. Green chemical reaction engineeing for a sustainable future :proceedings, (Journal of Chemical Engineering of Japan, Vol. 42, Suppl. 1, 2009). The Societyof chemical engineers, Japan, 2009, str. s3-s9. ¢COBISS.SI-ID 4340506¥

24. RO[, Milenko, ZUPANÎ^, Gregor Drago, VRTOV[EK, Janez. î{~enje odpadne vode zelektrokoagulacijo. V: VALANT, Matja` (ur.), PIRNAT, Ur{a (ur.). Slovenska konferenca omaterialih in tehnologijah za trajnostni razvoj, Ajdov{~ina, 11.-12. maj 2009. Knjiga povzetkov.Zbornik. V Novi Gorici: Zalo`ba Univerze, 2009, str. 26-36. ¢COBISS.SI-ID 4149530¥

25. ZUPANÎ^, Gregor Drago, KLEMENÎ^, Miran, STRA@I[ÂR, Matej. Increasing biogasproduction in brewery wastewater treatment using waste yeast as a substrate. V: VALANT,Matja` (ur.), PIRNAT, Ur{a (ur.). Slovenska konferenca o materialih in tehnologijah za trajnostnirazvoj, Ajdov{~ina, 11.-12. maj 2009. Knjiga povzetkov. Zbornik. V Novi Gorici: Zalo`baUniverze, 2009, str. 37-41. ¢COBISS.SI-ID 4153114¥

230


26. DROLC, Andreja, RO[, Milenko. Sistem zagotavljanja kakovosti rezultatov merjenj v podporoOkvirni direktivi o vodah (Direktiva 2006/60/EC). V: VALANT, Matja` (ur.), PIRNAT, Ur{a (ur.).Slovenska konferenca o materialih in tehnologijah za trajnostni razvoj, Ajdov{~ina, 11.-12.maj 2009. Knjiga povzetkov. Zbornik. V Novi Gorici: Zalo`ba Univerze, 2009, str. 89-93.¢COBISS.SI-ID 4153626¥

27. POBER@NIK, Mojca, BAUMAN, Maja, RO[, Milenko, LOBNIK, Aleksandra. Reduction of biocide-polluted wastewater by the oxidation processes O3 and H2O2/O3. V: SIEVERS, Michael (ur.),GEISSEN, Sven-Uwe (ur.). 5th IWA Specialist Conference, 10th IOA-EA3G Berlin Conference,March 30 - April 2, 2009 (AOP5). Oxidation technologies for water and wastewater treatment.Clausthal-Zellerfeld: CUTEC Institut, 2009, 8 str. ¢COBISS.SI-ID 13153558¥

28. @GAJNAR GOTVAJN, Andreja, ZAGORC-KONÂN, Jana, COTMAN, Magda. Comparison ofdifferent methods for removal of metals from landfill leachate : ¢lecture¥. V: XII InternationalWaste Management and Landfill Symposium, 5-9 October 2009 S. Margherita di Pula(Cagliari), Sardinia, Italy. Proceedings : SARDINIA2009. Padova: CISA, 2009, str. ¢1-10¥.¢COBISS.SI-ID 33314053¥

29. DROLC, Andreja, @GAJNAR GOTVAJN, Andreja. Evaluation of point and diffuse sources ofnutrients in the lower Krka river basin, Slovenia. V: Proceedings of the tenth International insitu and on-site bioremediation symposium : Baltimore, Maryland, May 5-8, 2009. Columbus:Battelle, 2009, str. ¢1-7¥. ¢COBISS.SI-ID 30448645¥

30. COTMAN, Magda, @GAJNAR GOTVAJN, Andreja. Toxicity identification evaluation of landfieldleachate: a multispecies approach : ¢lecture¥. V: Proceedings of the tenth International in situand on-site bioremediation symposium : Baltimore, Maryland, May 5-8, 2009. Columbus:Battelle, 2009, str. ¢1-9¥. ¢COBISS.SI-ID 30449157¥

31. PINTAR, Albin, BATISTA, Jurka, TI[LER, Tatjana. Catalytic wet-air oxidation of aliphatic andaromatic organic pollutants in a continuous-flow trickle-bed reactor. V: MANTZAVINOS,Dionissios (ur.), POULIOS, Ioannis (ur.). 2nd European conference on Environmentalapplications of advanced oxidation processes ¢also¥ EAAOP-2, Nicosia, Cyprus, 9-11 September2009. Proceedings. Nicosia: University of Cyprus, Dept. of Civil and Environmental Engineering,2009, str. 1-6. ¢COBISS.SI-ID 4251418¥

32. VRTOV[EK, Janez, RO[, Milenko. Obdelava voda s filtracijskimi materiali na osnovi nanodelcev. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi2009, Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥, str. 1-5. ¢COBISS.SI-ID4279578¥

33. TI[LER, Tatjana, JEMEC, Anita, TREB[E, Polonca. Strupenost neonikotinoidnega insekticidana vodne organizme = Toxicity of neonicotinoid insecticide to aquatic organisms. V: GLAVI^,Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24.in 25. september 2009. Maribor: FKKT, ¢2009¥, str. 1-6. ¢COBISS.SI-ID 4281370¥

231


34. JEMEC, Anita, BELE, Marjan, MAVER, Uro{, TI[LER, Tatjana. Potencialni vplivi inènirskoproizvedenih nanodelcev na zgodnje razvojne stopnje rib zebric = Potential effects ofengineered nanoparticles on early life stages of zebrafish. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009.Maribor: FKKT, ¢2009¥, str. 1-9. ¢COBISS.SI-ID 4280090¥

35. GRILC, Viktor. Vpliv prispevka vzor~enja k merilni negotovosti presku{anja materialov inodpadkov. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi2009, Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥, str. 1-9. ¢COBISS.SI-ID4280346¥

36. COTMAN, Magda, @GAJNAR GOTVAJN, Andreja. Frakcionirni postopki-orodje zakarakterizacijo strupenih snovi v deponijskih izcednih vodah = Fractionated procedures-tools for characterization toxic compounds in landfill leachate. V: GLAVI^, Peter (ur.),BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25.september 2009. Maribor: FKKT, ¢2009¥, str. ¢1-10¥. ¢COBISS.SI-ID 30846213¥

37. NAKRST, Jana, BISTAN, Mirjana, TI[LER, Tatjana, ZAGORC-KONÂN, Jana, @GAJNAR GOTVAJN,Andreja. Odstranjevanje estrogena s Fentonovo oksidacijo = Removal of estrogen by Fentonoxidation. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi2009, Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥, str. 1-10. ¢COBISS.SI-ID4279322¥

38. DJINOVI], Petar, BATISTA, Jurka, PINTAR, Albin. Uporaba CuO-CeO2 katalizatorjev z visokospecifi~no povr{ino v reakciji parnega reforminga etanola = Utilization of high specific surfacearea CuO-CeO2 catalysts for steam reforming of ethanol. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009.Maribor: FKKT, ¢2009¥, str. 1-10. ¢COBISS.SI-ID 4280858¥

39. [ALEJ, Simona, GRILC, Viktor. Presoja mo`nosti za integrirano ravnanje z blati biolo{kih ~istilnihnaprav in drugimi biorazgradljivimi odpadki v gorenjski regiji = Estimation of possibilities forintegrated treatment of wwtp-s sludges and other biodegradable wastes in Gorenjska region.V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009,Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥, str. 1-11. ¢COBISS.SI-ID 4280602¥

40. BISTAN, Mirjana, NAKRST, Jana, @GAJNAR GOTVAJN, Andreja, KUNAVER, Matja`, TI[LER,Tatjana. Dolo~anje u~inkovitosti oksidativne razgradnje estrogenov s kemijskimi in biolo{kimimetodami = Efficiency of estrogens oxidation by chemical and biological methods. V: GLAVI^,Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24.in 25. september 2009. Maribor: FKKT, ¢2009¥, str. ¢1-13¥. ¢COBISS.SI-ID 30846469¥

41. MISLEJ, Vesna, GRILC, Viktor. Legislation concerning the energy reuse of sludge from wastewater treatment plant in the region of Slovenia. V: SAVOLAINEN, Mia (ur.). Sustainablebioenergy business : Bioenergy2009, 31.8. - 4.9. 2009, ¢Jyväskylä, Finland¥ : book ofproceedings. Part I, (FINBIO publication, 44). Jyväskylä: FINBIO - The Bioenergy Associationof Finland, 2009, str. 95-98. ¢COBISS.SI-ID 4256282¥

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42. ZUPANÎ^, Gregor Drago, KLEMENÎ^, Miran, STRA@I[ÂR, Matej. Improving the energybalance in brewing industry using waste yeast as an energy substrate. V: OLABI, AbdulGhani (ur.). Sustainable energy beyond 2020 : proceedings of 3rd the International conferenceon sustainable energy & environmental protection : ¢Dublin City University, Ireland, August12th-15th 2009¥. Part 2. Dublin: Dublin City University, cop. 2009, str. 64-69. ¢COBISS.SI-ID4221210¥

43. DJINOVI], Petar, BATISTA, Jurka, LEVEC, Janez, PINTAR, Albin. Pulse WGS reaction over CuO-CeO¢sub¥2 catalysts : influence of morphological, redox and surface acidity properties onactivity. V: 8th World congress of chemical engineering incorporating the 58th Canadianchemical engineering conference and the XXIV Interamerican congress of chemicalengineering : Montreal, Quebec, Canada, August 23-27, 2009 : WCCE8. ¢S. l.: s. n., 2009,str. 1-6. ¢COBISS.SI-ID 4220186¥

44. TABOADA, Carmen Diaz, BATISTA, Jurka, PINTAR, Albin, LEVEC, Janez. Synthesis,characterization and properties of carbon nanofiber-based Pt, Pd, Ru monometallic catalystsin water treatment processes. V: 8th World congress of chemical engineering incorporatingthe 58th Canadian chemical engineering conference and the XXIV Interamerican congressof chemical engineering : Montreal, Quebec, Canada, August 23-27, 2009 : WCCE8. ¢S. l.: s.n., 2009, str. 1-6. ¢COBISS.SI-ID 4220442¥

45. RO[, Milenko. Izrazje s podro~ja voda. V: RO[, Milenko (ur.). Vodni dnevi 2009, Portoro`,21.-22. oktober 2009. Zbornik referatov : ¢simpozij z mednarodno udele`bo¥. Ljubljana:Slovensko dru{tvo za za{~ito voda, 2009, str. 37-46. ¢COBISS.SI-ID 4300058¥

46. CUKJATI, Nevenka, RO[, Milenko. Blato ~istilnih naprav : breme ali izziv?. V: RO[, Milenko(ur.). Vodni dnevi 2009, Portoro`, 21.-22. oktober 2009. Zbornik referatov : ¢simpozij zmednarodno udele`bo¥. Ljubljana: Slovensko dru{tvo za za{~ito voda, 2009, str. 71-84.¢COBISS.SI-ID 4300314¥

47. VRTOV[EK, Janez, RO[, Milenko, CESAR, Andrea. î{~enje podtalnice z biolo{kimi postopki.V: RO[, Milenko (ur.). Vodni dnevi 2009, Portoro`, 21.-22. oktober 2009. Zbornik referatov: ¢simpozij z mednarodno udele`bo¥. Ljubljana: Slovensko dru{tvo za za{~ito voda, 2009, str.114-120. ¢COBISS.SI-ID 4300570¥

48. CESAR, Andrea, VRTOV[EK, Janez. Mo`nosti zmanj{evanja trdote vode po biolo{ki obdelavipodtalnice. V: RO[, Milenko (ur.). Vodni dnevi 2009, Portoro`, 21.-22. oktober 2009. Zbornikreferatov : ¢simpozij z mednarodno udele`bo¥. Ljubljana: Slovensko dru{tvo za za{~ito voda,2009, str. 121-126. ¢COBISS.SI-ID 4300826¥

49. MALUS, Marta, GRILC, Viktor. Primerjalna analiza in predlog obdelave preostalih me{anihkomunalnih odpadkovna primeru ljubljanske regije. V: KORTNIK, Joè (ur.). Zbornik 10.strokovnega posvetovanja z mednarodno udele`bo Gospodarjenje z odpadki - GZO’09, NovaGorica, 27. avgust 2009. V Ljubljani: Naravoslovnotehni{ka fakulteta, Oddelek zageotehnologijo in rudarstvo, 2009, str. 29-41. ¢COBISS.SI-ID 4255258¥

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50. TREB[E, Polonca, DROBNE, Damjana, STANEK, Katja, BLA@I^, Mateja, JEMEC, Anita, LE[ER,Vladka. Comparative toxicity of three pesticides affecting non-target terrestrial isopod Porcellioscaber (organophosphorus pesticide diazinon, neonicotinoids imidacloprid and acetamiprid).V: KANZANTZAKIS, Christopher M. (ur.). Progress in pesticides research. New York: NovaScience Publishers, cop. 2009, str. 1-13. ¢COBISS.SI-ID 6079865¥

51. TI[LER, Tatjana, VIRANT CELESTINA, Tina, JEMEC, Anita, KO@UH ER@EN, Nevenka. Strupenostin biorazgradljivost klormefosa v vodnem okolju. V: KO@UH ER@EN, Nevenka (ur.). Prou~evanje{kodljivih u~inkov in mehanizmov dolgotrajnega delovanja organofosfornih snovi na ljudi,ìvali in okolje in na~rtovanje ustreznih protiukrepov. Domàle: Oikos, 2009, str. 27-35.¢COBISS.SI-ID 3112314¥


52. OJSTR[EK, Alenka, RO[, Milenko, LOBNIK, Aleksandra, FAKIN, Darinka, SAMEC, Niko. Postopek~i{~enja tekstilnih barvalnih odpadnih vod s kombinacijo naravnih nosilcev biomase v biofiltru: patent {t. 22584 z dne 28. 02. 2009; prijava patenta {t. P-200700184, datum vloìtveprijave 20.07.2007. Ljubljana: Urad Republike Slovenije za intelektualno lastnino, 2009. ¢2¥f. ¢COBISS.SI-ID 11844118¥


53. [ALEJ, Simona, Grilc, Viktor (mentor). Na~rtovanje integriranega ravnanja z odpadnimi blatiin biorazgradljivimi odpadki v Gorenjski regiji : magistrsko delo = Planning the integratedtreatment of waste sludges and biodegradable wastes in Gorenjska region : master of sciencethesis. Ljubljana: ¢S. [alej¥, 2009. XXIV, 150 str., pril., ilustr. 1 opti~ni disk (CD ROM), 12 cm.¢COBISS.SI-ID 4700001¥

54. MALUS, Marta, Grilc, Viktor (mentor). Primerjalna analiza in predlog obdelave ostalih me{anihkomunalnih odpadkov na primeru ljubljanske regije : magistrsko delo = The comparativeanalysis and residual mixed municipal waste treatment proposition in regard to the Ljubljanaregion case : master of science thesis. Ljubljana: ¢M. Malus¥, 2009. XXI, 264 str., pril., ilustr.1 opti~ni disk (CD ROM), 12 cm. ¢COBISS.SI-ID 4706401¥

55. ]EHI], Benis, Pintar, Albin (mentor). CuO-CeO ¢spodaj¥ 2 nanokristalini~ni katalizatorji vreakciji suhega reforminga metana : diplomsko delo. Ljubljana: ¢B. ]ehi}¥, 2009. 74 f., ilustr.¢COBISS.SI-ID 33476613¥

56. PI[ÂNEC, Lilijana, Zupan~i~, Gregor Drago (mentor). Dolo~anje bioplinskega potencialaodpadkov usnjarske industrije : diplomsko delo. Nova Gorica: ¢L. Pi{~anec¥, 2009. IX, 45 str.,ilustr. ¢COBISS.SI-ID 1076987¥

57. KOCJAN, Ur{ka, Pintar, Albin (mentor). Sinteza in karakterizacija nanostrukturnih me{anihoksidov CuO-CeO ¢spodaj¥ 2, pripravljenih z metodo trdne {ablone : diplomsko delo. Ljubljana:¢U. Kocjan¥, 2009. 57 f., ilustr. ¢COBISS.SI-ID 33569029¥

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59. TA[LER, Andrej, Grilc, Viktor (mentor). Zasnova regijskega centra za ravnanje z odpadki zaregijo SA[A : diplomska naloga = Preliminary design of regional waste management centerin SA[A region : graduation thesis. Ljubljana: ¢A. Ta{ler¥, 2009. XIII, 86 str., ilustr. ¢COBISS.SI-ID 4460129¥

60. POBER@NIK, Mojca, Lobnik, Aleksandra (mentor), Ro{, Milenko (komentor). Raziskavakarbonatnega ravnote`ja vode s stabilnim izotopom ogljika (¢zgoraj¥ 13 C) : doktorskadisertacija. ¢Maribor: M. Pober`nik¥, 2009. ¢XL¥, 94 f., ilustr., preglednice. ¢COBISS.SI-ID13626134¥

61. LEVART, Katarina, Marin{ek-Logar, Romana (mentor), Ti{ler, Tatjana (komentor). Dolo~evanjeestrogenske aktivnosti vtokov in iztokov ~istilnih naprav : diplomsko delo = Determinationof estrogenic activity of influents and effluents from wastewater treatment plants : graduationthesis, (Biotehni{ka fakulteta, [tudij biotehnologije, Diplomska dela, 19). Ljubljana: ¢K. Levart¥,2009. XII, 63 f., ilustr., preglednice. ¢COBISS.SI-ID 6130297¥

62. STEGI], Dragana, Marin{ek-Logar, Romana (mentor), Ti{ler, Tatjana (komentor). Pripravavzorcev vod za dolo~anje prisotnosti hormonskih motilcev : diplomsko delo, univerzitetni{tudij = Preparing of water samples for determining presence of hormonal disruptors :graduation thesis, university studies, (Biotehni{ka fakulteta, Enota medoddel~nega {tudijamikrobiologije, Ljubljana, Diplomske naloge, 381). Ljubljana: ¢D. Stegi}¥, 2009. XIII, 63 f.,graf. prikazi, tabele. ¢COBISS.SI-ID 3598712¥

63. GORI[EK, Maja, Avgu{tin, Gorazd (mentor), Vrtov{ek, Janez (komentor). Vpliv nonilfenolana strukturo mikrobne zdru`be v reaktorju s pritrjeno biomaso : diplomsko delo, univerzitetni{tudij = The effect of nanylphenol on the structure of microbial community in bioreactorwith attached biomass : graduation thesis, university studies, (Biotehni{ka fakulteta, Enotamedoddel~nega {tudija mikrobiologije, Ljubljana, Diplomske naloge, 388). Ljubljana: ¢M.Gori{ek¥, 2009. XIV, 80 f., ilustr., preglednice. ¢COBISS.SI-ID 3612792¥


64. Vodni dnevi 2009, Portoro`, 21.-22. oktober 2009, RO[, Milenko (ur.). Zbornik referatov :¢simpozij z mednarodno udele`bo¥. Ljubljana: Slovensko dru{tvo za za{~ito voda, 2009. 137str., ilustr. ISBN 978-961-6631-03-7. ¢COBISS.SI-ID 247688960¥

65. Kemija u industriji. Grilc, Viktor (~lan uredni{kega sveta 2005-). ¢Print ed.¥. Zagreb: Hrvatskodru{tvo kemijskih inènjera i tehnologa, 1952-. ISSN 0022-9830. ¢COBISS.SI-ID 747524¥

66. Recent patents on chemical engineering. Pintar, Albin (~lan uredni{kega odbora 2008-).Sharjah ¢U.A.E.¥: Bentham Science, 2008-. ¢COBISS.SI-ID 3875098¥

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1. TRO[T, Kajetan, GOLC-WONDRA, Alenka, PRO[EK, Mirko. Degradation of polyphenolicantioxidants in blueberry nectar aseptically filled in PET. Acta chim. slov.. ¢Tiskana izd.¥, 2009,vol. 56, no. 2, str. 480-483. ¢COBISS.SI-ID 4247066)

2. FIR MILIVOJEVI^, Maja, MILIVOJEVI^, Luka, PRO[EK, Mirko, [MIDOVNIK, Andrej. Propertystudies of coenzyme Q¢sub¥(10)-cyclodextrins complexes. Acta chim. slov.. ¢Tiskana izd.¥,2009, vol. 56, no. 4, str. 885-891. ¢COBISS.SI-ID 4346138¥

3. PRAVST, Igor, PRO[EK, Mirko, GOLC-WONDRA, Alenka, @MITEK, Katja, @MITEK, Janko. Thestability of coenzyme Q¢sub¥(10) in fortified foods. Acta chim. slov.. ¢Tiskana izd.¥, 2009, vol.56, no. 4, str. 953-958. ¢COBISS.SI-ID 4346394¥

4. RAVANI], Nina, FILIPI], Slavica, NIKOLI], Katarina, POPOVI], Gordana V., VOVK, Irena,SIMONOVSKA, Breda, AGBABA, Danica. Analysis of ¢alpha¥-lipoic acid in drug formulationsand dietary supplement preparations. Acta chromatogr., 2009, vol. 21, no. 3, str. 433-441.¢COBISS.SI-ID 4238874)

5. GRIÂR, Maja, @IGON, Majda, @AGAR, Ema. Evolution behaviour of poly(lactide-co-succinimide) copolymers studied by SEC-MALS. Anal. bioanal. chem., 2009, vol. 393, no. 6/7, str. 1815-1823. ¢COBISS.SI-ID 4117274¥

6. @UGELJ, Martina, ALBREHT, Alen, UR[I^, Uro{, SVETE, Jurij, STANOVNIK, Branko.Transformations of dimethyl acetone-1,3-dicarboxylate. The synthesis of (4-oxo-4H-pyrido¢1,2-a¥pyrimidin-3-yl)thiazole-5-carboxylates. ARKIVOC. ¢Print ed.¥, 2009, no. VI, str. 137-145.¢COBISS.SI-ID 30214661)

7. ALBREHT, Alen, UR[I^, Uro{, SVETE, Jurij, STANOVNIK, Branko. Transformations of ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)thioazole-5-carboxylate into 5-substituted 2-amino-4-oxo-4,5-dihydrothiazolo¢5,4-c¥pyridine-7-carboxylates. Heterocycles, 2009, vol. 78, no. 9, str. 2343-2352. ¢COBISS.SI-ID 30715909¥

L06 in CVTALaboratorij za prehrambeno kemijo inCenter za validacijske tehnologije in analitiko (CVTA)

Laboratory for Food Chemistry andCentre for Validation Technologies and Analytics (CVTA)

238


8. ALBREHT, Alen, VOVK, Irena, SIMONOVSKA, Breda, SRBINOSKA, Marija. Identification ofshikonin and its ester derivatives from the roots of Echium italicum L. J. chromatogr., A,2009, vol. 1216, no. 15, str. 3156-3162. ¢COBISS.SI-ID 4134682)

9. GLAVNIK, Vesna, SIMONOVSKA, Breda, VOVK, Irena. Densitometric determination of (+)-catechin and (-)-epicatechin by 4-dimethylaminocinnamaldehyde reagent. J. chromatogr.,A, 2009, vol. 1216, no. 20, str. 4485-4491. ¢COBISS.SI-ID 4134938¥

10. MARTELANC, Mitja, VOVK, Irena, SIMONOVSKA, Breda. Separation and identification ofsome common isomeric plant triterpenoids by thin-layer chromatography and high-performance liquid chromatography. J. chromatogr., A, 2009, vol. 1216, no. 38, str. 6662-6670. ¢COBISS.SI-ID 4217626¥

11. FIR MILIVOJEVI^, Maja, [MIDOVNIK, Andrej, MILIVOJEVI^, Luka, @MITEK, Janko, PRO[EK,Mirko. Studies of CoQ10 and cyclodextrin complexes : solubility, thermo- and photo-stability.Journal of inclusion phenomena and macrocyclic chemistry, 2009, vol. 64, no. 3/4, str. 225-232. ¢COBISS.SI-ID 4345882¥

12. VUÎÊVI], Katarina, POPOVI], Gordana V., NIKOLI], Katarina, VOVK, Irena, AGBABA, Danica.An experimental design approach to selecting the optimum HPLC conditions for thedetermination of 2-arylimidazoline derivatives. J. liq. chromatogr. relat. technol., 2009, vol.32, no. 5, str. 656-667. ¢COBISS.SI-ID 4166682¥

13. KRI@MAN, Mitja, JAK[E, Jernej, PRO[EK, Mirko, BARIÊVI^, Dea, JAVORNIK, Branka.Densitometric DNA analysis in agarose electrophoretic gels. JPC, J. planar chromatogr. mod.TLC, 2009, vol. 22, no. 3, str. 167-170. ¢COBISS.SI-ID 6051705)

14. JAZBEC, Petra, [MIDOVNIK, Andrej, PUKLAVEC, Mateja, KRI@MAN, Mitja, [RIBAR, Jernej,MILIVOJEVI], Luka, PRO[EK, Mirko. HPTLC and HPLC-MS quantification of coenzyme Q10and cholesterol in fractionated chicken-breast tissue. JPC, J. planar chromatogr. mod. TLC,2009, vol. 22, str. 395-398. ¢COBISS.SI-ID 4339994¥

15. KRALJ, Bogdan, [MIDOVNIK, Andrej, KOBE, Joè. Mass spectrometric investigations of ¢alpha¥-and ¢beta¥-cyclodextrin complexes with ortho-, meta- and para-coumaric acids by negativemode electrospray ionization. Rapid commun. mass spectrom., 2009, vol. 23, iss. 1, str. 171-180. ¢COBISS.SI-ID 4058650¥

16. TOMSI^, Katerina, PRO[EK, Mirko, LUKANC, Barbara, SELI[KAR, Alenka, NEMEC, Alenka.24-hour follow-up study of plasma coenzyme Q10, total antioxidant capacity and selectedblood parameters after a single oral dose of water-soluble coenzyme Q10 in healthy beagledogs. Slov. vet. res.. ¢English ed.¥, 2009, vol. 46, no. 3, str. 93-103. ¢COBISS.SI-ID 3125626¥

17. PRO[EK, Mirko, [MIDOVNIK, Andrej, JAZBEC, Petra. Celice so hvale`ne : vloga koencimaQ10 pri pretvorbi energije in obrambi organizma. Delo (Ljubl.), 26. mar. 2009, leto 51, {t.71, str. 18, ilustr. ¢COBISS.SI-ID 245076224¥

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18. VOVK, Irena, SIMONOVSKA, Breda, ÊRNELI^, Katarina, MARTELANC, Mitja. Dolo~anjeizbranih ksantofilov = Determination of selected xanthophylls. V: GLAVI^, Peter (ur.),BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25.september 2009. Maribor: FKKT, ¢2009¥, 7 str. ¢COBISS.SI-ID 4268826¥

19. TOMSI^, Katerina, PRO[EK, Mirko, LUKANC, Barbara, SELI[KAR, Alenka, NEMEC, Alenka.24-hour follow-up study of plasma coenzyme Q10 and total antioxidant capacity after asingle oral dose of water-soluble coenzyme Q10 in healthy beagle dogs. V: JAZBEC, Petra(ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conference on CoQ10 applicationsin food, human and veterinary medicine, October 16 - 18, 2009, Ljubljana. ¢Book of abstracts¥.Ljubljana: National Institute on Chemistry, 2009, str. 19-23. ¢COBISS.SI-ID 3121018¥

20. FIR MILIVOJEVI^, Maja, [MIDOVNIK, Andrej, MILIVOJEVI], Luka, @MITEK, Janko, PRO[EK,Mirko. Study of physico-chemical properties of CoQ¢sub¥(10) complexes with cyclodextrins.V: JAZBEC, Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conference onCoQ10 applications in food, human and veterinary medicine, October 16 - 18, 2009, Ljubljana.¢Book of abstracts¥. Ljubljana: National Institute on Chemistry, 2009, str. 30-36. ¢COBISS.SI-ID 4302362¥

21. PRO[EK, Mirko, FIR MILIVOJEVI^, Maja, KRI@MAN, Mitja, JAZBEC, Petra, @MITEK, Janko,[MIDOVNIK, Andrej, KOSTANJEVEC, Bo{tjan, GLASER, Roman, VINDI[-ZELENKO, Brigita,DON[A, Bo{tjan, MILIVOJEVI], Luka, POLAK, Toma`, VOLK, Marko. Poultry products withincreased content of CoQ10 prepared from chickens fed with supplemental CoQ10. V: JAZBEC,Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conference on CoQ10applications in food, human and veterinary medicine, October 16 - 18, 2009, Ljubljana.¢Book of abstracts¥. Ljubljana: National Institute on Chemistry, 2009, str. 57-85, L8. ¢COBISS.SI-ID 4302618¥

22. JAZBEC, Petra, [MIDOVNIK, Andrej, PUKLAVEC, Mateja, KRI@MAN, Mitja, [RIBAR, Jernej,MILIVOJEVI], Luka, PRO[EK, Mirko. Accumulation and distribution of coenzyme Q¢sub¥(10)in chicken under prolonged feeding with an estrogeneous source. V: JAZBEC, Petra (ur.),[MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conference on CoQ10 applications infood, human and veterinary medicine, October 16 - 18, 2009, Ljubljana. ¢Book of abstracts¥.Ljubljana: National Institute on Chemistry, 2009, str. 86-96. ¢COBISS.SI-ID 4302874¥

23. FIR MILIVOJEVI^, Maja, KRI@MAN, Mitja, [MIDOVNIK, Andrej, GOLC-WONDRA, Alenka,@MITEK, Janko, PRO[EK, Mirko, MILIVOJEVI], Luka. HPLC-MS determinationof CoQ10 indifferent meat and liver pates. V: JAZBEC, Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK,Mirko (ur.). Mini conference on CoQ10 applications in food, human and veterinary medicine,October 16 - 18, 2009, Ljubljana. ¢Book of abstracts¥. Ljubljana: National Institute onChemistry, 2009, str. 97-112. ¢COBISS.SI-ID 4303130¥

24. PRO[EK, Mirko, [MIDOVNIK, Andrej, FIR MILIVOJEVI^, Maja, RENER, Majda, ZUPANÎ^,Mirjana. Concentrations of CoQ10 in plasma and blood cells of childrens after treatment

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with water soluble CoQ. V: JAZBEC, Petra (ur.). Mini conference on CoQ10 applications infood, human and veterinary medicine, October 16 - 18, 2009, Ljubljana. ¢Book of abstracts¥.Ljubljana: National Institute on Chemistry, 2009, str. 113-128. ¢COBISS.SI-ID 4303386¥

25. PRO[EK, Mirko, KRI@MAN, Mitja, JAZBEC, Petra, [MIDOVNIK, Andrej, KOSTANJEVEC, Bo{tjan,GLASER, Roman, VINDI[-ZELENKO, Brigita, DON[A, Bo{tjan, HOLCMAN, Antonija, VOLK,Marko. New originally developed fodder additive on the basis of water soluble CoQ10, itsinfluence on the economic and health of broilers and hens during the industrial raise = Novioriginalno razviti krmilni dodatki na osnovi vodotopnega CoQ10, njihov vpliv na ekonomi~nostproizvodnje in zdravstveno stanje pi{~ancev in koko{i nesnic med industrijsko vzrejo. V: JAZBEC,Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conference on CoQ10applications in food, human and veterinary medicine, October 16 - 18, 2009, Ljubljana.¢Book of abstracts¥. Ljubljana: National Institute on Chemistry, 2009, str. 137-142. ¢COBISS.SI-ID 4328986¥

26. @VOKELJ, Anton, PRO[EK, Mirko, KRI@MAN, Mitja. Industrial preparation of syrup fortifiedwith CoQ10 and L-carnitine = Razvoj funkcionalnega ìvila z dodatkom koencima Q10 in L-karnitina. V: JAZBEC, Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conferenceon CoQ10 applications in food, human and veterinary medicine, October 16 - 18, 2009,Ljubljana. ¢Book of abstracts¥. Ljubljana: National Institute on Chemistry, 2009, str. 143-150.¢COBISS.SI-ID 4329242¥

27. STRA@I[AR, Monika, PRO[EK, Mirko, [MIDOVNIK, Andrej. CoQ10 in diary products. V: JAZBEC,Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.). Mini conference on CoQ10applications in food, human and veterinary medicine, October 16 - 18, 2009, Ljubljana.¢Book of abstracts¥. Ljubljana: National Institute on Chemistry, 2009, str. 151-158. ¢COBISS.SI-ID 4329498¥

28. TRDAN, Stanislav, VALI^, Nevenka, VOVK, Irena, MARTELANC, Mitja, SIMONOVSKA, Breda,VIDRIH, Rajko, VIDRIH, Matej, @NIDARÎ^, Dragan. Natural resistance of cabbage againstthree insect pests. V: COLLIER, Rosemary (ur.). Proceedings of the Meeting : IOBC/WPRSWorking group “Integrated protection of field vegetables” : OILB/SROP Groupe du travail“Lutte Intégrée en culture de légumes”: at/a porto (Portuga), 23-29 September 2007 : Editor:Rosemary Collier, (IOBC/WPRS bulletin = Bulletin OILB/SROP, Vol. 51, 2009). Cedex: IOBC/WPRS, cop. 2009, str. 93-106. ¢COBISS.SI-ID 6202745¥

29. ÊRNELI^, Katarina, SIMONOVSKA, Breda, VOVK, Irena. Lutein in zeaksantin v {pina~i inohrovtu = Lutein and zeaxanthin in spinach and kale. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009.Maribor: FKKT, ¢2009¥, 5 str. ¢COBISS.SI-ID 4268314¥

30. GLAVNIK, Vesna, SIMONOVSKA, Breda, VOVK, Irena. Proantocianidini in alkaloidi v ~okoladi= Proanthocyanidins and alkaloids in chocolate. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA,Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009. Maribor:FKKT, ¢2009¥, 8 str. ¢COBISS.SI-ID 4268570¥

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31. TRO[T, Kajetan, GOLC-WONDRA, Alenka. Profiliranje antocianov in dele` antocinidin 3-glukozidov v slovenskih in tujih vinih = Anthocyanin profiling and anthocyanidin 3-glucosideratio of Slovenian and foreign wines. V: Vinarski dan 2009, Ljubljana, 16. november 2009,(Prikazi in informacije, 268). Ljubljana: Kmetijski in{titut Slovenije, 2009, str. 63-72. ¢COBISS.SI-ID 4331546¥

32. TRDAN, Stanislav, ROJHT, Helena, VALI^, Nevenka, VOVK, Irena, MARTELANC, Mitja,SIMONOVSKA, Breda, VIDRIH, Rajko, @NIDARÎ^, Dragan. Naravna odpornost zelja na napadtobakovega resarja (Thrips tabaci Lindeman, Thysanoptera, Thripidae) in pisane stenice(Eurydema ventrale Kolenati, Heteroptera, Pentatomidae) = Natural resistance of cabbageagainst onion thrips (Thrips tabaci Lindeman, Thysanoptera, Thripidae) and cabbage stinkbug (Eurydema ventrale Kolenati, Heteroptera, Pentatomidae) attack. V: MAÊK, Joè (ur.).Zbornik predavanj in referatov 9. slovenskega posvetovanja o varstvu rastlin, Nova Gorica,4.-5. marec 2009. Ljubljana: Dru{tvo za varstvo rastlin Slovenije, 2009, str. 159-165.¢COBISS.SI-ID 6096249¥


33. TRO[T, Kajetan, Hribar, Janez (mentor), Golc-Wondra, Alenka (komentor). Vpliv tehnolo{kihpostopkov na spremembe fenolnih spojin v sokovih in nektarjih : doktorska disertacija spodro~ja ̀ ivilstva = Influence of technological procedures on changing of phenolic substancesin juices and nectars : doctoral dissertation. Ljubljana: ¢Biotehni{ka fakulteta¥: ¢K. Tro{t¥,2009. XXII, 186 str., ilustr., preglednice. ¢COBISS.SI-ID 3625592¥


34. TRO[T, Kajetan, Hribar, Janez (mentor), Golc-Wondra, Alenka (komentor). Vpliv tehnolo{kihpostopkov na spremembe fenolnih spojin v sokovih in nektarjih : doktorska disertacija spodro~ja ̀ ivilstva = Influence of technological procedures on changing of phenolic substancesin juices and nectars : doctoral dissertation. Ljubljana: ¢Biotehni{ka fakulteta¥: ¢K. Tro{t¥,2009. XXII, 186 str., ilustr., preglednice. ¢COBISS.SI-ID 3625592¥


35. Mini conference on CoQ10 applications in food, human and veterinary medicine, October16 - 18, 2009, Ljubljana, JAZBEC, Petra (ur.), [MIDOVNIK, Andrej (ur.), PRO[EK, Mirko (ur.).¢Book of abstracts¥. Ljubljana: National Institute on Chemistry, 2009. III, 160 str., graf. prikazi,tabele. ¢COBISS.SI-ID 247894272¥

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L07Laboratorij za polimernokemijo in tehnologijo

Laboratory for PolymerChemistry and Technology


1. @AGAR, Ema, KR@AN, Andrej. Sequence distribution dependence on molar mass in microbialpoly(3-hydroxybutyrate-co-3-hydroxyvalerate) copolyesters. Acta chim. slov.. ¢Tiskana izd.¥,2009, vol. 56, no. 2, str. 386-391. ¢COBISS.SI-ID 4172314¥

2. GRIÂR, Maja, @IGON, Majda, @AGAR, Ema. Evolution behaviour of poly(lactide-co-succinimide) copolymers studied by SEC-MALS. Anal. bioanal. chem., 2009, vol. 393, no. 6/7, str. 1815-1823. ¢COBISS.SI-ID 4117274¥

3. HUSKI], Miroslav, @AGAR, Ema, @IGON, Majda, BRNARDI], Ivan, MACAN, Jelena, IVANKOVI],Marica. Modification of montmorillonite by cationic polyesters. Appl. clay sci.. ¢Print ed.¥,2009, vol. 43, no. 3/4, str. 420-424. ¢COBISS.SI-ID 4096538¥

4. KLANJ[EK GUNDE, Marta, HAUPTMAN, Nina, MAÊK, Marijan, KUNAVER, Matja`. Theinfluence of hard-baking temperature applied for SU8 sensor layer on the sensitivity ofcapacitive chemical sensor. Appl. phys., A, Mater. sci. process. (Print), 2009, vol. 95, no. 3,str. 673-680. ¢COBISS.SI-ID 4060442¥

5. KR@AN, Andrej, @AGAR, Ema. Microwave driven wood liquefaction with glycols. Bioresour.technol.. ¢Print ed.¥, 2009, no. 12, vol. 100, str. 3143-3146. ¢COBISS.SI-ID 4128026¥

6. FIJAN, Rebeka, BASILE, Michele, [OSTAR-TURK, Sonja, @AGAR, Ema, @IGON, Majda, LAPASIN,Romano. A study of rheological and molecular weight properties of recycled polysaccharidesused as thickeners in textile printing. Carbohydr. polym.. ¢Print ed.¥, Mar. 2009, vol. 76, iss.1, str. 8-16. ¢COBISS.SI-ID 12644374¥

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18. KUNAVER, Matja`, KLANJ[EK GUNDE, Marta, MOZETI^, Miran, CVELBAR, Uro{, KUNAVER,Matev`. The degree of dispersion of pigments in powder coatings. V: CVELBAR, Uro{ (ur.),

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19. JASIUKAITYTE, Edita, KUNAVER, Matja`, CRESTINI, Claudia. Liquid wood -characterizationby ¢sup¥(31)P, ¢sup¥(13)C NMR and SEC. V: 15th International symposium on wood, fiberand pulping chemistry ¢also¥ ISWFPC, Oslo, Norway, June 15-18, 2009. Final programme.¢S.l.: s.n.¥, 2009, str. 1-4. ¢COBISS.SI-ID 4172058¥

20. KUNAVER, Matja`, JASIUKAITYTE, Edita, ÛK, Nata{a, MEDVED, Sergej. Liquefiedlignocellulosic materials as a feedstock for adhesives and polyester synthesis. V: 17th EuropeanBiomass Conference and Exhibition, Hamburg, Germany, 29 June - 3 July 2009. From researchto industry and markets : proceedings. Florence: ETA - Florence renewable energies, 2009,str. 1143-1151. ¢COBISS.SI-ID 4305178¥

21. MEDVED, Sergej, ÛK, Nata{a, KUNAVER, Matja`. Liquefied wood as a raw material forparticleboards. V: IRLE, Mark (ur.). Proceedings of the final conference of COST Action E49Processes and performances of wood-based panels : 14th-15th September, Nantes, France.Nantes: Ecole superieure du bois, 2009, str. 43-49. ¢COBISS.SI-ID 1756553¥

22. MEDVED, Sergej, [EGA, Bogdan, KUNAVER, Matja`, [ERNEK, Milan. Liquefied wood asformaldehyde scavenger for wood-based panels. V: SPEAR, Morwenna (ur.). Proceedings ofthe International Panel Products Symposium 2009 : Nantes, France, 16, 17, 18 September2009. Bangor: BioComposites Centre, 2009, str. 61-69. ¢COBISS.SI-ID 1756297¥

23. JASIUKAITYTE, Edita, KUNAVER, Matja`, CRESTINI, Claudia. Liquid wood - characterizationby ¢sup¥(31)P NMR, ¢sup¥(13)C NMR and SEC. V: ORLANDI, Marco (ur.). Italic 5 , September1-4, 2009, Varenna (Como), Italy. Science & technology of biomasses: advances and challenges: from forest and agricultural biomasses to high added value products: processes and materials: proceedings book. ¢S.l.: s.n.¥, 2009, str. 44-47. ¢COBISS.SI-ID 4234266¥

24. KUNAVER, Matja`, JASIUKAITYTE, Edita, ÛK, Nata{a, MEDVED, Sergej. Liquefiedlignocellulosic materials as adhesives and as a feedstock for polymer synthesis. V: ORLANDI,Marco (ur.). Italic 5 , September 1-4, 2009, Varenna (Como), Italy. Science & technology ofbiomasses: advances and challenges : from forest and agricultural biomasses to high addedvalue products: processes and materials : proceedings book. ¢S.l.: s.n.¥, 2009, str. 151-154.¢COBISS.SI-ID 4234522¥

25. HUSKI], Miroslav, @AGAR, Ema, @IGON, Majda. Poliestri in poliester hidrokloridi na osnovidietanolamina = Polyesters and polyester hydrochlorides based on diethanolamine. V: GLAVI^,Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24.in 25. september 2009. Maribor: FKKT, ¢2009¥, str. 1-6. ¢COBISS.SI-ID 4282906¥

26. PAHOVNIK, David, @AGAR, Ema, VOHLÍDAL, Jiøi, @IGON, Majda. Nanostrukture polianilina,pripravljene v vodnih raztopinah ionskih teko~in = Nanostructured polyaniline prpeared in

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27. AN@LOVAR, Alojz, CRNJAK OREL, Zorica, @IGON, Majda. Poli(metilmetakrilat)ni nanokompozitis ZnO kot u~inkovitim UV absorberjem = Poly(methyl methacrylate) nanocomposites withZnO as an efficient UV absorber. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.).Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009. Maribor: FKKT, ¢2009¥,str. 1-7. ¢COBISS.SI-ID 4282394¥

28. BISTAN, Mirjana, NAKRST, Jana, @GAJNAR GOTVAJN, Andreja, KUNAVER, Matja`, TI[LER,Tatjana. Dolo~anje u~inkovitosti oksidativne razgradnje estrogenov s kemijskimi in biolo{kimimetodami = Efficiency of estrogens oxidation by chemical and biological methods. V: GLAVI^,Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24.in 25. september 2009. Maribor: FKKT, ¢2009¥, str. ¢1-13¥. ¢COBISS.SI-ID 30846469¥

29. KLOFUTAR, Bo{tjan, GOLOB, Janvit, KLOFUTAR, Cveto, @AGAR, Ema, POLJAN[EK, Ida. Kineticsof the transesterification of rapeseed and waste sunflower oils. V: 8th World congress ofchemical engineering incorporating the 58th Canadian chemical engineering conferenceand the XXIV Interamerican congress of chemical engineering : Montreal, Quebec, Canada,August 23-27, 2009 : WCCE8. ¢S. l.: s. n., 2009, str. ¢1-6¥. ¢COBISS.SI-ID 30754053¥


30. @LOVAR, Alojz, CRNJAK OREL, Zorica, @IGON, Majda. Nanoparticles and nanowires of ZnOwith organophilic surfaces and their nanocomposites with poly(methyl methacrylate) :international publication number WO 2009/064260 A2, international publication date 22May 2009 : published also as WO2009064260 (A3), SI22669 (A). ¢S.l.: s.n.¥, 2009. 16 str.¢COBISS.SI-ID 4139034¥

31. NSTELJ, Men~i, MENART, Viktor, AMBRO@I^, Gabriela, GABERC-POREKAR, Vladka. Seleniumcontaining modifying agents and conjugates : international publication no. WO 2009/106239A1 : also published as EP20080003584 (27.02.2008). ¢S. l.¥: WIPO - World InternationalProperty Organization, 2009. ¢COBISS.SI-ID 4318746¥

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2. MICHIELS, Paul J.A., LUDWIG, Christian, STEPHAN, Michel, FISCHER, Christina, MÖLLER,Gabriele, MESSINGER, Josef, DONGEN, Maria van, THOLE, Hubert, ADAMSKI, Jerzy, GÜNTHER,Ulrich L. Ligand-based NMR spectra demonstrate an additional phytoestrogen binding sitefor 17¢beta¥-hydroxysteroid dehydrogenase type 1. J Steroid Biochem Mol Biol. ¢Print ed.¥,2009, vol. 117, no. 4/5, str. 93-98. ¢COBISS.SI-ID 4311066¥

3. KRALJ, Bogdan, [MIDOVNIK, Andrej, KOBE, Joè. Mass spectrometric investigations of ¢alpha¥-and ¢beta¥-cyclodextrin complexes with ortho-, meta- and para-coumaric acids by negativemode electrospray ionization. Rapid commun. mass spectrom., 2009, vol. 23, iss. 1, str.171-180. ¢COBISS.SI-ID 4058650¥

4. PLANTAN, Ivan, STEPHAN, Michel, URLEB, Uro{, MOHAR, Barbara. Stereoselective synthesisof (1’S,3R, 4R)-4-acetoxy-3-(2'-fluoro-1'-trimethylsilyloxyethyl)-2-azetidinone. Tetrahedronlett.. ¢Print ed.¥, 2009, vol. 50, no. 22, str. 2676-2677. ¢COBISS.SI-ID 4152602¥

5. ZUPANÎ^, Borut, MOHAR, Barbara, STEPHAN, Michel. Study of incidence of DiPAMP ligandmodification on the rhodium(I)-catalyzed asymmetric hydrogenation of ¢alpha¥-acetamidostyrene. Tetrahedron lett.. ¢Print ed.¥, 2009, vol. 50, no. 52, str. 7382-7384.¢COBISS.SI-ID 4310298¥


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Laboratory for Organic andMedicinal Chemistry

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8. TOPLAK, Damijan, MOHAR, Barbara, SNE@I^, Jasna. Krka je resni~na zgodba o uspehu.Uspe{na naveza : ¢sodelovanje Krke s Kemijskim in{tituom v Ljubljani¥. Ve~er (Marib.). ¢Tiskanaizd.¥, 8. avg. 2009, letn. 65, {t. 181, str. 8-9. ¢COBISS.SI-ID 4250650¥

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L09Laboratorij za anorgansko kemijoin tehnologijo

Laboratory for Inorganic Chemistryand Technology


1. RISTI], Alenka, NOVAK TU[AR, Nata{a, CECOWSKI, Sa{a, MAZAJ, Matja`, KAUÎ^, Ven~eslav.Two-step synthesis and characterization of a new disordered mesoporous manganese silicateMnKIL-1. Acta chim. slov.. ¢Tiskana izd.¥, 2009, vol. 56, no. 3, str. 740-743. ¢COBISS.SI-ID4271130¥

2. STOJAKOVI], \or|e, RAJI], Nevenka, RAKI], Vesna, ZABUKOVEC LOGAR, Nata{a, KAUÎ^,Ven~eslav. Structure and thermal behavior of the layered zincophosphate ¢NH¢sub¥3-CH¢sub¥2-CH(NH¢sub¥3)-CH¢sub¥3¥(ZnPO¢sub¥4)¢sub¥2. Inorg. Chim. Acta. ¢Print ed.¥, 2009, vol. 362,no. 6, str. 1991-1995. ¢COBISS.SI-ID 4142618¥

3. RAJI], Nevenka, STOJAKOVI], \or|e, JEVTI], Sanja, ZABUKOVEC LOGAR, Nata{a, KOVA^,Janez, KAUÎ^, Ven~eslav. Removal of aqueous manganese using the natural zeolitic tufffrom the Vranjska Banja deposit in Serbia. J. hazard. mater.. ¢Print ed.¥, 2009, iss. 2-3, vol.172, str. 1450-1457. ¢COBISS.SI-ID 4230938¥

4. UKMAR, Tina, GODEC, Alja`, MAVER, Uro{, PLANIN[EK, Odon, BELE, Marjan, JAMNIK, Janko,GABER[ÊK, Miran. Suspensions of modified TiO¢sub¥2 nanoparticles with supreme UVfiltering ability. J. mater. chem., 2009, vol. 19, no. 43, str. 8176-8183. ¢COBISS.SI-ID 4303898¥

5. CHAKRABORTY, Jui, MAZAJ, Matja`, KAPOOR, Renu, GOURI, S. Pavana, DANEU, Nina, SINHA,Mithlesh K., PANDE, Gopal, BASU, Bebabrata. Bone-like growth of hydroxyapatite in thebiomimetic coating of Ti-6Al-4V alloy pretreated with protein at 25°C. J. mater. res., 2009,vol. 24, no. 6, str. 2145-2153. ¢COBISS.SI-ID 22671655¥

6. HALASZ, Ivan, BILJAN, Ivana, NOVAK, Predrag, ME[TROVI], Ernest, PLAVEC, Janez, MALI,Gregor, SMRE^KI, Vilko, VANÎK, Hrvoj. Cross-dimerization of nitrosobenzenes in solutionand in solid state. J. mol. struct.. ¢Print ed.¥, 2009, vol. 918, no. 1/3, str. 19-25. ¢COBISS.SI-ID 4096282¥

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7. HABIB, Sami, LAUNAY, Franck, SPRINGUEL-HUET, Marie-Anne, GUENNEAU, Flavien, MAZAJ,Matja`, NOVAK TU[AR, Nata{a, GÉDÉON, Antoine. Hyperpolarized ¢sup¥(129)Xe NMR andN¢sub¥2 sorption cross-investigations of the crystallization of Al-SBA-15 amorphous wallsinto ZSM-5 type materials. J. porous mater., 2009, vol. 16, no. 3, str. 349-359. ¢COBISS.SI-ID4147994¥

8. KURAJICA, Stanislav, MALI, Gregor, GAZIVODA, Tatjana, [IPU[I], Juraj, MANDI], Vilko. Aspectroscopic study of calcium aluminate gels obtained from aluminium sec-butoxide chelatedwith ethyl acetoacetate in various ratios. J. sol-gel sci. technol., 2009, vol. 50, no. 1, str. 58-68. ¢COBISS.SI-ID 4119066¥

9. RAJI], Nevenka, STOJAKOVI], \or|e, SAJI], Sanja, ZABUKOVEC LOGAR, Nata{a, MALI, Gregor,KAUÎ^, Ven~eslav. On the thermal degradation of 3-methylaminopropylamine captured insidethe aluminium phosphate analogue of ULM-3. J. therm. anal. calorim., 2009, ¢COBISS.SI-ID4328730¥

10. MAZAJ, Matja`, STEVENS, Wesley J.J., ZABUKOVEC LOGAR, Nata{a, RISTI], Alenka, NOVAKTU[AR, Nata{a, ARÔN, Iztok, DANEU, Nina, MEYNEN, Vera, COOL, Pegie, VANSANT, EtienneF., KAUÎ^, Ven~eslav. Synthesis and structural investigations on aluminium-free Ti-Beta/SBA-15 composite. Microporous and mesoporous materials, 2009, vol. 117, no. 1/2, str. 458-465. ¢COBISS.SI-ID 4066074¥

11. [ILJEG, Mario, CERJAN-STEFANOVI], [tefica, MAZAJ, Matja`, NOVAK TU[AR, Nata{a, ARÔN,Iztok, KOVA^, Janez, MARGETA, Karmen, KAUÎ^, Ven~eslav, ZABUKOVEC LOGAR, Nata{a.Structure investigation of As(III)- and As(V)-species bound to Fe-modified clinoptilolite tuffs.Microporous and mesoporous materials, 2009, vol. 118, no. 1/3, str. 408-415. ¢COBISS.SI-ID1013755¥

12. KASUNI^, Marta, LEGI[A, Jure, MEDEN, Anton, ZABUKOVEC LOGAR, Nata{a, BEALE, AndrewM., GOLOBI^, Amalija. Crystal structure of pure-silica ZSM-12 with tetraethylammonium cationsfrom x-ray powder diffraction data. Microporous and mesoporous materials, 2009, vol. 122,no. 1/3, str. 255-263. ¢COBISS.SI-ID 30382341¥

13. DRNOV[EK, Nata{a, DANEU, Nina, RE^NIK, Aleksander, MAZAJ, Matja`, KOVA^, Janez, NOVAK,Sa{a. Hydrothermal synthesis of a nanocrystalline anatase layer on Ti¢sub¥6Al¢sub¥4V implants.Surf. coat. technol.. ¢Print ed.¥, 2009, vol. 203, no. 10/11, str. 1462-1468. ¢COBISS.SI-ID22393639¥

14. UKMAR, Tina, MALI, Gregor, PLANIN[EK, Odon. Sistemi s prirejenim spro{~anjem na osnovimezoporoznih ogrodij = Controlled release drug delivery systems based on mesoporousmatrices. Farm. vestn., 2009, letn. 60, {t. 6, str. 313-318. ¢COBISS.SI-ID 2733169¥

15. BE[TER-ROGA^, Marija, PAVKO, Aleksander, KAUÎ^, Ven~eslav. Slovenska znanstvena revijaz najve~jim faktorjem vpliva : Acta Chimica Slovenica. Delo (Ljubl.), 26. junija 2009, letn. 51,{t. 145, str. 12. ¢COBISS.SI-ID 30577413¥

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17. KAUÎ^, Ven~eslav. Modified microporous and mesoporous materials. V: BRONI], Josip (ur.),NOVAK TU[AR, Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatian symposium on zeolites: October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatian zeolite association (CROZA), 2009,str. 1-6. ¢COBISS.SI-ID 4285978¥

18. MAZAJ, Matja`, NOVAK TU[AR, Nata{a, MALI, Gregor, ZABUKOVEC LOGAR, Nata{a, RISTI],Alenka, HABIB, Sami, KAUÎ^, Ven~eslav. Synthesis strategies towards micro/mesoporoussilicate composites. V: BRONI], Josip (ur.), NOVAK TU[AR, Nata{a (ur.). Proceedings of the2nd Slovenian-Croatian symposium on zeolites : October 1-2, 2009, Ljubljana, Slovenia.Zagreb: Croatian zeolite association (CROZA), 2009, str. 13-16. ¢COBISS.SI-ID 4286234¥

19. UKMAR, Tina, MALI, Gregor, PLANIN[EK, Odon, RISTI], Alenka, GABER[ÊK, Miran, KAUÎ^,Ven~eslav. Embedding drugs into mesoporous silicates. V: BRONI], Josip (ur.), NOVAK TU[AR,Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatian symposium on zeolites : October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatian zeolite association (CROZA), 2009, str. 17-20.¢COBISS.SI-ID 4286490¥

20. RANGUS, Mojca, MALI, Gregor, CECOWSKI, Sa{a, NOVAK TU[AR, Nata{a, KAUÎ^, Ven~eslav.NMR spectroscopy on SAPO and MnSAPO thin films. V: BRONI], Josip (ur.), NOVAK TU[AR,Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatian symposium on zeolites : October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatian zeolite association (CROZA), 2009, str. 35-38.¢COBISS.SI-ID 4286746¥

21. RISTI], Alenka, NOVAK TU[AR, Nata{a, CECOWSKI, Sa{a, MAZAJ, Matja`, KAUÎ^, Ven~eslav.Structural characterization of a new mesostructured manganese silicate MnKIL-1. V: BRONI],Josip (ur.), NOVAK TU[AR, Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatian symposiumon zeolites : October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatian zeolite association(CROZA), 2009, str. 39-42. ¢COBISS.SI-ID 4287002¥

22. ZABUKOVEC LOGAR, Nata{a, MAZAJ, Matja`, BIRSA ÊLI^, Tadeja, KAUÎ^, Ven~eslav.Synthesis and structure investigation of new porous metal carboxylates for gas capture andstorage. V: BRONI], Josip (ur.), NOVAK TU[AR, Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatian symposium on zeolites : October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatianzeolite association (CROZA), 2009, str. 43-46. ¢COBISS.SI-ID 4287258¥


23. ZABUKOVEC LOGAR, Nata{a, NOVAK TU[AR, Nata{a, RISTI], Alenka, MALI, Gregor, MAZAJ,Matja`, KAUÎ^, Ven~eslav. Functionalisation and structure characterisation of porous silicates

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and aluminophosphates. V: VALTCHEV, Valentin (ur.). Ordered porous solids : recentadvances and prospects. 1st ed. Amsterdam ¢etc.¥: Elsevier, 2009, str. 101-126. ¢COBISS.SI-ID 4005914¥


24. UKMAR, Tina, GODEC, Alja`, MAVER, Uro{, GENORIO, Bo{tjan, BELE, Marjan, PLANIN[EK,Odon, GABER[ÊK, Miran, JAMNIK, Janko. Sterically stabilised dispersion of a hynridinorganic-organic material in oilas a preparation for protection against UV rays and aprocess of preparation thereof = Steri~no stabilizirana disperzija hibridnega anorgansko-organskega materiala v okolju kot pripravek za za{~ito pred UV àrki ter postopek priprave: international application no. PCT/SI2009/000031, filing filing date 20 July 2009 : priorityclaim Slovenian patent no. SI P-200800211. ¢S.l.¥: Patent Cooperation Treaty (PCT), 2009.17 str. ¢COBISS.SI-ID 4272666¥


25. BIRSA ÊLI^, Tadeja. Sinteza in strukturna karakterizacija poroznih èlezovih karboksilatov: diplomsko delo. Ljubljana: ¢T. Birsa¥, 2009. 117 f., ilustr. ¢COBISS.SI-ID 30558213¥


26. BALA@I^, Monika, Novak Tu{ar, Nata{a (mentor). Dolo~itev optimalne vsebnosti titanovesadre v cementu : diplomsko delo. Nova Gorica: ¢M. Balaì~¥, 2009. XII, 57 str.,ilustr.¢COBISS.SI-ID 1316603¥

27. ROZMAN, Sa{a, Zabukovec Logar, Nata{a (mentor). Sorpcija kroma iz vodnih raztopin nanaravni in sinteti~ni zeolit : diplomsko delo. Nova Gorica: ¢S. Rozman¥, 2009. XII, 13-63str., ilustr.¢COBISS.SI-ID 1306363¥

28. MEHLE, Leonida, Meden, Anton (mentor), Risti}, Alenka (komentor). Mikrovalovna sintezaèlezovega silikata-1 : diplomsko delo. Ljubljana: ¢L. Mehle¥, 2009. 50 f., ilustr. ¢COBISS.SI-ID 30572805¥

29. BIRSA ÊLI^, Tadeja, Golobi~, Amalija (mentor), Kau~i~, Ven~eslav (komentor), ZabukovecLogar, Nata{a (drugo). Sinteza in strukturna karakterizacija poroznih ̀ elezovih karboksilatov: diplomsko delo. Ljubljana: ¢T. Birsa¥, 2009. 117 f., ilustr. ¢COBISS.SI-ID 30558213¥


30. BRONI], Josip (ur.), NOVAK TU[AR, Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatiansymposium on zeolites : October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatian zeoliteassociation (CROZA), 2009. 94 str., ilustr. ISBN 978-953-55373-1-1. ¢COBISS.SI-ID 4285466¥

31. Acta chimica slovenica. Kau~i~, Ven~eslav (~lan uredni{kega odbora 1998-). ¢Tiskana izd.¥.Ljubljana: Slovensko kemijsko dru{tvo: =Slovenian Chemical Society, 1993-. ISSN 1318-0207. ¢COBISS.SI-ID 14086149¥

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32. International journal of molecular sciences. Kau~i~, Ven~eslav (~lan uredni{kega odbora 2001-). Basel: MDPI Center. ISSN 1422-0067. ¢COBISS.SI-ID 2779162¥

33. Microporous and mesoporous materials. Kau~i~, Ven~eslav (~lan uredni{kega odbora 2003-). Amsterdam (etc.): Elsevier, 1998-. ISSN 1387-1811. ¢COBISS.SI-ID 1595162¥

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1. JAMNIK, Janko, DOMINKO, Robert, ERJAVEC, Bo{tjan, REM[KAR, Maja, PINTAR, Albin,GABER[ÊK, Miran. Stabilizers of particle size and morphology : a road towards high-rateperformance insertion materials. Adv. mater. (Weinh.), 2009, vol. 21, issues 25/26, str. 2715-2719. ¢COBISS.SI-ID 4161818¥

2. MAKOVEC, Darko, ÂMPELJ, Stanislav, BELE, Marjan, MAVER, Uro{, ZORKO, Milena,DROFENIK, Mihael, JAMNIK, Janko, GABER[ÊK, Miran. Nanocomposites containingembedded superparamagnetic iron oxide nanoparticles and rhodamine 6G. Colloids surf., APhysicochem. eng. asp.. ¢Print ed.¥, 2009, vol. 334, no. 1/3, str. 74-79. ¢COBISS.SI-ID 4062490¥

3. NOVAK, Sa{a, MAVER, Uro{, PETERNEL, [pela, VENTURINI, Peter, BELE, Marjan, GABER[ÊK,Miran. Electrophoretic deposition as a tool for separation of protein inclusion bodies fromhost bacteria in suspension. Colloids surf., A Physicochem. eng. asp.. ¢Print ed.¥, 2009, vol.340, no. 1/3, str. 155-160. ¢COBISS.SI-ID 4120858¥

4. SFILIGOJ-SMOLE, Majda, @UPERL, Kristina, STANA-KLEINSCHEK, Karin, KUREÎ^, Manja, BELE,Marjan, GREGOR-SVETEC, Diana, RIBITSCH, Volker. Electrokinetic properties of polypropylene-layered silicate nanocomposite fibers. J. appl. polym. sci., 2009, vol. 113, iss. 2, str. 1276-1281. ¢COBISS.SI-ID 13140758¥

5. GODEC, Alja`, GABER[ÊK, Miran, JAMNIK, Janko, MERZEL, Franci. Nonlinear diffusion intwo-dimensional ordered porous media based on a free volume theory. J. chem. phys.,2009, vol. 131, str. 234106-1-234106-12. ¢COBISS.SI-ID 4339738¥

6. MAVER, Uro{, BELE, Marjan, MAKOVEC, Darko, ÂMPELJ, Stanislav, JAMNIK, Janko,GABER[ÊK, Miran. Incorporation and release of drug into/from superparamagnetic ironoxide nanoparticles. J. magn. magn. mater.. ¢Print ed.¥, 2009, vol. 321, no. 19, str. 3187-3192. ¢COBISS.SI-ID 4191258¥

L10Laboratorij za elektrokemijo materialov

Laboratory for Materials Electrochemistry

258


7. UKMAR, Tina, GODEC, Alja`, MAVER, Uro{, PLANIN[EK, Odon, BELE, Marjan, JAMNIK, Janko,GABER[ÊK, Miran. Suspensions of modified TiO¢sub¥2 nanoparticles with supreme UVfiltering ability. J. mater. chem., 2009, vol. 19, no. 43, str. 8176-8183. ¢COBISS.SI-ID 4303898¥

8. UMEK, Polona, GLOTER, Alexandre, PREGELJ, Matej, DOMINKO, Robert, JAGODI^, Marko,JAGLIÎ], Zvonko, ZIMINA, Anna, BRZHEZINSKAYA, Mery, POTO^NIK, Anton, FILIPI^, Cene,LEVSTIK, Adrijan, ARÔN, Denis. Synthesis of 3D hierarchical self-assembled microstructuresformed from ¢alpha¥-MnO¢sub¥2 nanotubes and their conducting and magnetic properties.The journal of physical chemistry. C, Nanomaterials and interfaces, 2009, vol. 113, no. 33,str. 14798-14803. ¢COBISS.SI-ID 22802471¥

9. GABER[ÊK, Miran. Towards optimized preparation of cathode materials: How can modelingand concepts be used in practice. J. power sources. ¢Print ed.¥, 2009, issue 1, vol. 189, str.22-27. ¢COBISS.SI-ID 4119322)

10. KÜZMA, Mirjana, DOMINKO, Robert, MEDEN, Anton, MAKOVEC, Darko, BELE, Marjan,JAMNIK, Janko, GABER[ÊK, Miran. Electrochemical activity of Li¢sub¥2FeTiO¢sub4 andLi¢sub¥2MnTiO¢sub¥4 as potential active materials for Li ion batteries: a comparison withLi¢sub¥2NiTiO¢sub¥4. J. power sources. ¢Print ed.¥, 2009, issue 1, vol. 189, str. 81-88.¢COBISS.SI-ID 4119578¥

11. REITER, Jakub, DOMINKO, Robert, NADHERNA, Martina, JAKUBEC, Ivo. Ion-conducting lithiumbis(oxalato)borate-based polymer electrolytes. J. power sources. ¢Print ed.¥, 2009, issue 1,vol. 189, str. 133-138. ¢COBISS.SI-ID 4119834¥

12. DOMPABLO, M.E.Arroyo de, AMADOR, U., GALLARDO-AMORES, Jose Manuel, MORAN,Emilio Miguelez, EHRENBERG, Helmut, DUPONT, Löic, DOMINKO, Robert. Polymorphs ofLi¢sub¥3PO¢sub¥4 and Li¢sub¥2MSiO¢sub¥4 (M = Mn, Co). J. power sources. ¢Print ed.¥, 2009,issue 1, vol. 189, str. 638-642. ¢COBISS.SI-ID 4120090¥

13. ERJAVEC, Bo{tjan, DOMINKO, Robert, UMEK, Polona, [TURM, Sa{o, PINTAR, Albin,GABER[ÊK, Miran. Tailoring nanostructured TiO¢sub¥2 for high power Li-ion batteries. J.power sources. ¢Print ed.¥, 2009, issue 1, vol. 189, str. 869-874. ¢COBISS.SI-ID 4071706¥

14. DOMINKO, Robert, ARÔN, Iztok, KODRE, Alojz, HAN@EL, Darko, GABER[ÊK, Miran. In-situ XAS study on Li¢sub¥2MnSiO¢sub¥4 and Li¢sub¥2FeSiO¢sub¥4 cathode materials. J. powersources. ¢Print ed.¥, 2009, vol. 189, no. 1, str. 51-58. ¢COBISS.SI-ID 1073915¥

15. GODEC, Alja`, GABER[ÊK, Miran, JAMNIK, Janko. Comment on the article “A newunderstanding of the relationship between solubility and particle size”, by W. Wu and G.H.Nancollas. J. solution chem., 2009, vol. 38, str. 135-146. ¢COBISS.SI-ID 4064794¥

16. NADHERNA, Martina, DOMINKO, Robert, HAN@EL, Darko, REITER, Jakub, GABER[ÊK, Miran.Electrochemical behavior of Li¢sub¥2FeSiO¢sub¥4 with ionic liquids at elevated temperature.J. Electrochem. Soc., 2009, no. 7, vol. 156, str. A619-A626. ¢COBISS.SI-ID 4159770¥

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17. STRM^NIK, Du{an, GABER[ÊK, Miran, PIHLAR, Boris, KOÂR, Drago, JAMNIK, Janko. Copperdissolution in ammonia solutions : identification of the mechanism at low overpotentials. J.Electrochem. Soc., 2009, vol. 156, no. 7, str. C222-C229. ¢COBISS.SI-ID 4152858¥

18. KÜZMA, Mirjana, DOMINKO, Robert, HAN@EL, Darko, KODRE, Alojz, ARÔN, Iztok, MEDEN,Anton, GABER[ÊK, Miran. Detailed in situ investigation of the electrochemical processes inLi¢sub¥2FeTiO¢sub¥4 cathodes. J. Electrochem. Soc., 2009, vol. 156, no. 10, str. A809-A816.¢COBISS.SI-ID 4219162¥

19. JAMNIK, Janko, GABER[ÊK, Miran. Li ion migration at the interfaces. MRS bull., 2009, vol.34, no. 12, str. 942-948. ¢COBISS.SI-ID 4345626¥

20. CONRADI, Marjetka, RAVNIK, Miha, BELE, Marjan, ZORKO, Milena, @UMER, Slobodan,MU[EVI^, Igor. Janus nematic colloids. Soft matter, 2009, issue 20, vol. 5, str. 3905-3919.¢COBISS.SI-ID 757930¥

21. DOMINKO, Robert, [KRLEC, Janez. Nanomateriali v litijevih ionskih akumulatorjih :RobertDominko, Janez [krlec. IRT 3000, februar 2009, letn. 4, {t. 19, str. 34-35. ¢COBISS.SI-ID 4103194¥

22. GABER[ÊK, Miran. So ena izmed re{itev organski akumulatorji? Slovenija in nadome{~anjefosilnih goriv. Delo (Ljubl.), 30. jul. 2009, letn. 51, {t. 174, str. 12. ¢COBISS.SI-ID 4206618¥

23. GABER[ÊK, Miran. Fosilna goriva - neko~ idealna, zdaj problemati~na : Center odli~nostiNizkooglji~ne tehnologije. Finance. ¢Tiskana izd.¥, 10. jul. 2009, {t. 131, str. 25. ¢COBISS.SI-ID 4195866¥


24. UKMAR, Tina, MALI, Gregor, PLANIN[EK, Odon, RISTI], Alenka, GABER[ÊK, Miran, KAUÎ^,Ven~eslav. Embedding drugs into mesoporous silicates. V: BRONI], Josip (ur.), NOVAK TU[AR,Nata{a (ur.). Proceedings of the 2nd Slovenian-Croatian symposium on zeolites : October 1-2, 2009, Ljubljana, Slovenia. Zagreb: Croatian zeolite association (CROZA), 2009, str. 17-20.¢COBISS.SI-ID 4286490¥

25. DOMINKO, Robert, PEJOVNIK, Stane, GABER[ÊK, Miran. Silikati in titanati prehodnih kovin: potencialni baterijski materiali za pogon elektri~nih avtomobilov. V: GLAVI^, Peter (ur.),BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25.september 2009. Maribor: FKKT, ¢2009¥, str. ¢1-8¥. ¢COBISS.SI-ID 30845445¥

26. JEMEC, Anita, BELE, Marjan, MAVER, Uro{, TI[LER, Tatjana. Potencialni vplivi inènirskoproizvedenih nanodelcev na zgodnje razvojne stopnje rib zebric = Potential effects ofengineered nanoparticles on early life stages of zebrafish. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009.Maribor: FKKT, ¢2009¥, str. 1-9. ¢COBISS.SI-ID 4280090¥

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27. BELE, Marjan, DOMINKO, Robert, VIDAL-ABARCA GARRIDO, Candela, PIVKO, Maja,GABER[ÊK, Miran. Katodni materiali za litijeve ionske akumulatorje na osnovi litijiranihvanadij oksidnih spojin : slovenska patentna prijava P-200900248, datum prijave 16.9.2009.Ljubljana: Urad Republike Slovenije za intelektualno lastnino, 2009. 12 + 5 str., ilustr.¢COBISS.SI-ID 4258074¥

28. UKMAR, Tina, GODEC, Alja`, MAVER, Uro{, GENORIO, Bo{tjan, BELE, Marjan, PLANIN[EK,Odon, GABER[ÊK, Miran, JAMNIK, Janko. Sterically stabilised dispersion of a hynrid inorganic-organic material in oilas a preparation for protection against UV rays and a process ofpreparation thereof = Steri~no stabilizirana disperzija hibridnega anorgansko-organskegamateriala v okolju kot pripravek za za{~ito pred UV àrki ter postopek priprave : internationalapplication no. PCT/SI2009/000031, filing filing date 20 July 2009 : priority claim Slovenianpatent no. SI P-200800211. ¢S.l.¥: Patent Cooperation Treaty (PCT), 2009. 17 str. ¢COBISS.SI-ID 4272666¥

29. KÜZMA, Mirjana, DOMINKO, Robert, BELE, Marjan, GABER[ÊK, Miran, JAMNIK, Janko.Titanates of transition metals as materials for the cathode in lithium batteries : internationalapplication no. PCT/SI2009/000004, filing filing date 27 January 2009 : priority claim Slovenianpatent no. SI P-200800065, filing date 27 March 2008. ¢S.l.¥: Patent Cooperation Treaty(PCT), 2009. 14 str. ¢COBISS.SI-ID 4196122¥


30. NADRAH, Peter. Priprava silikatnih nanodelcev z vgrajenim rodaminom 6G za vezavo modelnihproteinov = Preparation of silica nanoparticles with incorporated rhodamine 6G for bindingof model proteins : diplomska naloga, (Diplomske naloge). Ljubljana: ¢P. Nadrah¥, 2009. VII,51 f., ilustr. ¢COBISS.SI-ID 2640241¥


31. NADRAH, Peter, Planin{ek, Odon (mentor), Bele, Marjan (komentor). Priprava silikatnihnanodelcev z vgrajenim rodaminom 6G za vezavo modelnih proteinov = Preparation ofsilica nanoparticles with incorporated rhodamine 6G for binding of model proteins : diplomskanaloga, (Diplomske naloge). Ljubljana: ¢P. Nadrah¥, 2009. VII, 51 f., ilustr. ¢COBISS.SI-ID2640241¥

32. GENORIO, Bo{tjan, Jamnik, Janko (mentor), Polanc, Slovenko (komentor). Funkcionalizacijepovr{in elektroaktivnih materialov z organskimi molekulami : doktorska disertacija. Ljubljana:¢B. Genorio¥, 2009. 116 f., ilustr. ¢COBISS.SI-ID 30608389¥

33. ATEBA MBA, Jean-Marcel, Gaber{~ek, Miran (mentor). Electrochemical performances ofinterphases in LiCoO¢sub¥2 composite : ¢master thesis¥. ¢S.l.: J.-M. Ateba Mba¥, 2009. 56 f.,ilustr. ¢COBISS.SI-ID 4222490¥

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34. COME, Jérémy, Dominko, Robert (mentor). LiMn¢sub¥2O¢sub¥4 composites for higher powerLi-ion batteries : ¢master thesis¥. ¢S.l.: J. Come¥, 2009. 50 f., ilustr. ¢COBISS.SI-ID 4222234¥

35. VIDAL-ABARCA GARRIDO, Candela, Dominko, Robert (mentor). Structural and electrochemicalcharacterisation of lithiated vanadium titanates “Li¢sub¥xVTiO¢sub¥4” : ¢master thesis¥. ¢S.l.:C. Vidal-Abarca Garrido¥, 2009. 50 f., ilustr. ¢COBISS.SI-ID 4221978¥

36. MAROLT, Tina, Gaber{~ek, Miran (mentor), Cerc Koro{ec, Romana (komentor). Razvojsamo~istilnega fasadnega premaza : diplomsko delo. Ljubljana: ¢T. Marolt¥, 2009. 41 f.,ilustr. ¢COBISS.SI-ID 30523141¥

37. PIVKO, Maja, Gaber{~ek, Miran (mentor). Vpliv morfologije in velikosti delcev naelektrokemijske lastnosti litij ̀ elezo silikatnega katodnega materiala : diplomsko delo. Ljubljana:¢M. Pivko¥, 2009. 58 f., ilustr. ¢COBISS.SI-ID 30205445¥

38. LALJEK, Slavko, Cerc Koro{ec, Romana (mentor), Gaber{~ek, Miran (komentor). Sinteza inkarakterizacija novih elektrokatalizatorjev na podlagi binarnih zlitin s platino : diplomskodelo. Ljubljana: ¢S. Laljek¥, 2009. 54 f., ilustr. ¢COBISS.SI-ID 30523909¥

39. SABOTI, Denis, Sr~i~, Stanko (mentor), Gaber{~ek, Miran (komentor). Vpliv polimorfne oblikein medfaznega kontakta na u~inkovitost oblaganja klaritromicina S SiO2 = The influence ofpolymorphism and interfacial contact on the efficiency of coating clarithromycine with SiO2: diplomska naloga, (Diplomske naloge). Ljubljana: ¢D. Saboti¥, 2009. 46 f., ilustr. ¢COBISS.SI-ID 2596977¥


40. MIHAILOVI], Dragan (ur.), DOMINKO, Robert (ur.), VILFAN, Mojca (ur.). Book of abstracts :SLONANO 2009, 19-21 October 2009, Ljubljana. Ljubljana: National Institute of Chemistry,2009. 108 str., ilustr. ¢COBISS.SI-ID 23023143¥

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L11Laboratorij za biosintezo in biotransformacijo

Laboratory for Biosynthesis and Biotransformation


1. PETERNEL, [pela, GABERC-POREKAR, Vladka, KOMEL, Radovan. Bacterial growth conditionsaffect quality of GFP expressed inside inclusion bodies. Acta chim. slov.. ¢Tiskana izd.¥, 2009,vol. 56, no. 4, str. 860-867. ¢COBISS.SI-ID 4337434¥

2. CASERMAN, Simon, KUSTERLE, Mateja, KUNSTELJ, Men~i, MILUNOVI], Tatjana,SCHIEFERMEIER, Mark, JEV[EVAR, Simona, GABERC-POREKAR, Vladka. Correlations betweenin vitro potency of polyethylene glycol-protein conjugates and their chromatographicbehaviour. Anal. biochem., 2009, vol. 389, no. 1, str. 27-31 ¢COBISS.SI-ID 4143898¥

3. VOGELSANG, Matja`, COMINO, Aleksandra, ZUPANEC, Neja, HUDLER, Petra, KOMEL,Radovan. Assesing pathogenicity of MLH1 variants by co-expression of human MLH1 andPMS2 genes in yeast. BMC Cancer, 2009, vol. 9, no. 382, str. 1-9. ¢COBISS.SI-ID 4304666¥

4. KORO[EC, Branka, GLAVA^, Damjan, VOLAV[EK, Metka, RAVNIK-GLAVA^, Metka. ATP2A3gene is involved in cancer susceptibility. Cancer genet. cytogenet.. ¢Print ed.¥, 2009, vol.188, no. 2, str. 88-94. ¢COBISS.SI-ID 4070682¥

5. NOVAK, Sa{a, MAVER, Uro{, PETERNEL, [pela, VENTURINI, Peter, BELE, Marjan, GABER[ÊK,Miran. Electrophoretic deposition as a tool for separation of protein inclusion bodies fromhost bacteria in suspension. Colloids surf., A Physicochem. eng. asp.. ¢Print ed.¥, 2009, vol.340, no. 1/3, str. 155-160. ¢COBISS.SI-ID 4120858¥

6. VIDETI^, Alja, ZUPANC, Toma`, PREGELJ, Peter, BALA@IC, Joè, TOMORI, Martina, KOMEL,Radovan. Suicide, stress and serotonin receptor 1A promoter polymorphism -1019C>G inSlovenian suicide victims. European archives of psychiatry and clinical neuroscience, 2009,letn. 259, {t. 4, str. 234-238. ¢COBISS.SI-ID 25401049¥

7. WORTMAN, Jennifer Russo, BENÎNA, Mojca, KRA[EVEC, Nada. The 2008 update of theAspergillus nidulans genome annotation : a community effort. Fungal genet. biol. (Print),2009, issue 1, vol. 46, str. S2-S13. ¢COBISS.SI-ID 4069402¥

264


8. KELLY, Diane L., KRA[EVEC, Nada, MULLINS, Jonathan, NELSON, Dennis R. The CYPome(Cytochrome P450 complement) of Aspergillus nidulans. Fungal genet. biol. (Print), 2009,vol. 46, issue 1, str. S53-S61. ¢COBISS.SI-ID 4000794¥

9. BENÎNA, Mojca, BAGAR, Tanja, LAH, Ljerka, KRA[EVEC, Nada. A comparative genomicanalysis of calcium and proton signaling/homeostasis in Aspergillus species. Fungal genet.biol. (Print), 2009, vol. 46, issue 1, str. S93-S104. ¢COBISS.SI-ID 4000538¥

10. VIDETI^, Alja, PETERNELJ, Tina Tinkara, ZUPANC, Toma`, BALA@IC, Joè, KOMEL, Radovan.Promoter and functional polymorphisms of HTR2C and suicide victims. Genes brain behav.(Print), 2009, issue 5, vol. 8, str. 541-545 ¢COBISS.SI-ID 25585625¥

11. PODOBNIK, Marjetka, TYAGI, Richa, MATANGE, Nishad, DERMOL, Ur{ka, GUPTA, Arun K.,MATTOO, Rohini, SESHADRI, Kothandaraman, VISWESWARIAH, Sandhya S. A mycobacterialcyclic AMP phosphodiesterase that moonlights as a modifier of cell wall permeability. J BiolChem, 2009, vol. 284, no. 47, str. 32846-32857. ¢COBISS.SI-ID 4259610¥

12. CAPUDER, Maja, [OLAR, Tina, BENÎNA, Mojca, LEGI[A, Matic. Highly active, citrateinhibition resistant form of Aspergillus niger 6-phosphofructo-1-kinase encoded by amodified pfkA gene. J. biotechnol.. ¢Print ed.¥, str. 51-57. ¢COBISS.SI-ID 4143642¥

13. KASTELIC, Damjana, FRKOVI]-GRAZIO, Snjeàna, BATY, Daniel, TRUAN, Gilles, KOMEL,Radovan, POMPON, Denis. A single-step procedure of recombinant library construction forthe selection of efficiently produced llama VH binders directed against cancer markers. J.immunol. methods. ¢Print ed.¥, 2009, vol. 350, no. 1-2, str. 54-62, ¢COBISS.SI-ID 26129369¥

14. GODI], Aleksandar, KORO[EC, Branka, MILJKOVI], Jovan, KANSKY, Aleksej, GLAVA^,Damjan. Four novel ATP2A2 mutations in Slovenian patients with Darier disease. J. Am.Acad. Dermatol., 2009, ¢in press, 5 str.¥, ¢COBISS.SI-ID 4264474¥

15. [KRAJNAR, [pela, AN@UR-LASNIK, Marija, BEDINA ZAVEC, Apolonija. A flow cytometricmethod for determination of the blood neutrophil fraction in rats. Journal of the AmericanAssociation for Laboratory Animal Science, 2009, letn. 48, {t. 2, str. 152-156. ¢COBISS.SI-ID 4115482¥

16. JUNKAR, Ita, [U[TAR, Vid, FRANK, Mojca, JAN[A, Vid, BEDINA ZAVEC, Apolonija, ROZMAN,Bla`, MOZETI^, Miran, HÄGERSTRAND, Henry, KRALJ-IGLI^, Veronika. Blood and sinovialmicroparticles as revealed by atomic force and scanning electron microscope. The openautoimmunity journal, 2009, vol. 1, str. 50-58. ¢COBISS.SI-ID 4181530¥

17. PETERNEL, [pela, GABROV[EK, Karin, GOGALA, Nada, REGVAR, Marjana. In vitropropagation of European aspen (Populus tremula L.) from axillary buds via organogenesis.Sci. hortic.. ¢Print ed.¥, 2009, 4 str., ¢in press¥. ¢COBISS.SI-ID 1956431¥

18. DRA[KOVI^, Petra, PODOBNIK, Marjetka. Raznolikost in biolo{ki pomen fosforiliranihderivatov inozitola = Diversity and biological significance of phosphorylated derivatives of

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inositol : Celi~na terapija z regulatornimi limfociti T - celice kot zdravila. Farm. vestn., 2009,let. 60, {t. 4, str. 195-200. ¢COBISS.SI-ID 4248090¥

19. JALEN, [pela, PETERNEL, [pela, FIDLER, Katarina, JEV[EVAR, Simona. Uporabnost bakterijskihbeljakovinskih agregatov v farmaciji = Applicability of bacterial protein aggregates inpharmaceutical industry. Farm. vestn., 2009, let. 60, {t. 4, str. 201-204. ¢COBISS.SI-ID4247834¥

20. BERNE, Sabina, LAH, Ljerka, SEPÎ], Kristina. Aegerolysins : structure, function, and putativebiological role. Protein sci., 2009, issue 4, vol. 18, str. 694-706. ¢COBISS.SI-ID 4098586¥

21. KOMEL, Radovan. Odmev : kaj je pokazala na{a analiza. Znanost (Ljubl.), 8.10.2009, letn.51, {t. 233, str. 24. Delo. ¢COBISS.SI-ID 26128857¥

22. ZIDAR, Jernej, MERZEL, Franci, HODO[ÊK, Milan, REBOLJ, Katja, SEPÎ], Kristina, MAÊK,Peter, JANE@I^, Du{anka. Liquid-ordered phase formation in cholesterol/sphingomyelin bilayers: all-atom molecular dynamics simulations. J. phys. chem., B Condens. mater. surf. interfacesbiophys., 2009, vol. 113, no. 48, str. 15795-15802. ¢COBISS.SI-ID 4303642¥

23. JUNTES, Polona, REBOLJ, Katja, SEPÎ], Kristina, MAÊK, Peter, @U@EK, Monika C., CESTNIK,Vojteh, FRANGE@, Robert. Ostreolysin induces sustained contraction of porcine coronaryarteries and endothelial dysfunction in middle and large-sized vessels. Toxicon (Oxford). ¢Printed.¥, 2009, vol. 54, no. 6, str. 784-792. ¢COBISS.SI-ID 3071866¥

24. DRA[KOVI^, Petra. V dialogu z naravo skozi o~i Hrvoja Tea Or{ani~a. Proteus, jan. 2009,letn. 71, {t. 5, str. 227-231, ilustr. ¢COBISS.SI-ID 29363245¥


22. KUNSTELJ, Men~i, MENART, Viktor, AMBRO@I^, Gabriela, GABERC-POREKAR, Vladka. Seleniumcontaining modifying agents and conjugates : international publication no. WO 2009/106239A1 : also published as EP20080003584 (27.02.2008). ¢S. l.¥: WIPO - World InternationalProperty Organization, 2009. ¢COBISS.SI-ID 4318746¥

23. GABERC-POREKAR, Vladka, MENART, Viktor. Process for the purification and/or isolation ofbiologically active granulocyte colony stimulating factor : European patent no. EP1458757B1, date of publication 18 February 2009 : also published as US2005159589, SI21102,CN1606568, CA2469984, AU2002366275. ¢S. l.¥: European Patent Office, 2009. 27 str. +5 str. pril. ¢COBISS.SI-ID 4156698¥


24. LAH, Ljerka. Evolucijski in biolo{ki vidiki reduktaz citokromov P450 pri glivah : doktorskadisertacija = Evolutionary and biological aspects of fungal cytochrome P450 reductases :doctoral thesis. Ljubljana: ¢L. Lah¥, 2009. XIV, 94 str., ilustr., tabele. ¢COBISS.SI-ID 246737408¥

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25. HRIBAR, Gorazd. Nadzorovana agregacija analogov dejavnika tumorske nekroze alfa vproteinske nanostrukture = Controlled aggregation of tumor necrosis factor alpha analogsinto protein nanostructures : doktorska disertacija. Ljubljana: ¢G. Hribar¥, 2009. VII, 139 f.,ilustr., tabele. ¢COBISS.SI-ID 248819200¥

26. SMILOVI], Vanja. Sproìtev celi~ne smrti preko receptorjev naddruìne dejavnika tumorskenekroze alfa : doktorska disertacija = Induction of cell death via tumor necrosis factor receptorsuperfamily : doctoral dissertation. Ljubljana: ¢V. Smilovi}¥, 2009. XIV, 140 f., ilustr. ¢COBISS.SI-ID 4152090¥

27. NOVAK, Metka. Izolacija in opredelitev redukta citokromov P450 pri nitasti glivi Cochlioboluslunatus : diplomsko delo. Ljubljana: ¢M. Novak¥, 2009. 80 f., ilustr. ¢COBISS.SI-ID 30793989¥


28. DRA[KOVI^, Petra, Podobnik, Marjetka (mentor). Biokemijska in strukturna analiza kataliti~neraznolikosti izooblik sesalske inozitol heksakisfosfatne kinaze : doktorska disertacija =Biochemical and structural analysis of the catalytic versatility of the mammalian inositolhexakisphosphate kinase isoforms : doctoral thesis. Ljubljana: ¢P. Dra{kovi~¥, 2009. XVII, 129f., ¢13¥ f. pril., ilustr., tabele. ¢COBISS.SI-ID 244652032¥

29. LAH, Ljerka, Komel, Radovan (mentor). Evolucijski in biolo{ki vidiki reduktaz citokromov P450pri glivah : doktorska disertacija = Evolutionary and biological aspects of fungal cytochromeP450 reductases : doctoral thesis. Ljubljana: ¢L. Lah¥, 2009. XIV, 94 str., ilustr., tabele.¢COBISS.SI-ID 246737408¥

30. KASTELIC, Damjana, Komel, Radovan (mentor), Pompon, Denis (komentor). Identification ofmarkers and development of protein biochips for characterization of proteome and typingof maligannt tissues : docoral dissertation = Identifikacija ozna~evalcev in razvoj proteinskihbio~ipov za dolo~anje proteoma in tpizacijo malignih tkiv : doktorska disertacija =Identifications de marqueurs et development de puces a proteines pour la caracterisation duproteome et la classification des tissues cancereux : these de doctorat. Ljubljana, Orsay:¢D.Kastelic¥, 2009. 193 str. ¢COBISS.SI-ID 26362585¥

31. HRIBAR, Gorazd, Komel, Radovan (mentor), Gaberc-Porekar, Vladka (komentor). Nadzorovanaagregacija analogov dejavnika tumorske nekroze alfa v proteinske nanostrukture = Controlledaggregation of tumor necrosis factor alpha analogs into protein nanostructures : doktorskadisertacija. Ljubljana: ¢G. Hribar¥, 2009. VII, 139 f., ilustr., tabele. ¢COBISS.SI-ID 248819200¥

32. SMILOVI], Vanja, Komel, Radovan (mentor). Sproìtev celi~ne smrti preko receptorjevnaddruìne dejavnika tumorske nekroze alfa : doktorska disertacija = Induction of cell deathvia tumor necrosis factor receptor superfamily : doctoral dissertation. Ljubljana: ¢V. Smilovi}¥,2009. XIV, 140 f., ilustr. ¢COBISS.SI-ID 4152090¥

33. NOVAK, Metka, Komel, Radovan (mentor). Izolacija in opredelitev redukta citokromov P450pri nitasti glivi Cochliobolus lunatus : diplomsko delo. Ljubljana: ¢M. Novak¥, 2009. 80 f.,ilustr. ¢COBISS.SI-ID 30793989¥

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34. KASTELIC, Sabina, Komel, Radovan (mentor). Strukturna polimorfizma v genu STK15 prislovenskih bolnikih z rakom èlodca : diplomsko delo. Ljubljana: ¢S. Kastelic¥, 2009. 78 f.,ilustr. ¢COBISS.SI-ID 30784773¥

35. KUSTERLE, Mateja, [trukelj, Borut (mentor), Gaberc-Porekar, Vladka (komentor). Priprava inkarakterizacija mestno specifi~nih pegiliranih konjugatov interferona alfa-2b = Preparationand characterization of site specific pegylated conjugates of interferon alfa-2b : doktorskadisertacija. Ljubljana: ¢M. Kusterle¥, 2009. XIV, 75 f., tabele, preglednice. ¢COBISS.SI-ID2591857¥


36. Acta chimica slovenica. Komel, Radovan (~lan uredni{kega odbora 1998-). ¢Tiskana izd.¥.Ljubljana: Slovensko kemijsko dru{tvo: =Slovenian Chemical Society, 1993-. ISSN 1318-0207.¢COBISS.SI-ID 14086149¥

37. Proteus. Komel, Radovan (odgovorni urednik 2002-). Ljubljana: Prirodoslovno dru{tvoSlovenije, 1934-. ISSN 0033-1805. ¢COBISS.SI-ID 7547138¥

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L12Laboratorij za biotehnologijo

Laboratory of Biotechnology


1. TREEBY, Mireille, VA[L, Joìca, OTA, Peter, FRIEDRICH, Joìca, JERALA, Roman. Differentfunctional role of domain boundaries of Toll-like receptor 4. Biochem. biophys. res. commun.,2009, vol. 381, no. 1, str. 65-69. ¢COBISS.SI-ID 4118298¥

2. ZORKO, Mateja, JAPELJ, Bo{tjan, HAFNER BRATKOVI^, Iva, JERALA, Roman. Expression,purification and structural studies of a short antimicrobial peptide. Biochim. biophys. acta,Biomembr.. ¢Print ed.¥, 2009, vol. 1788, no. 2, str. 314-323. ¢COBISS.SI-ID 4071962¥

3. MOHORÎ^, Martina, BENÎNA, Mojca, FRIEDRICH, Joìca, JERALA, Roman. Expression ofsoluble versatileperoxidase of Bjerkandera adusta in Escherichia coli. Bioresour. technol..¢Print ed.¥, 2009, issue 2, vol. 100, str. 851-858. ¢COBISS.SI-ID 3979034¥

4. VESELA, Maria, FRIEDRICH, Joìca. Amino acid and soluble protein cocktail from waste keratinhydrolysed by a fungal keratinase of Paecilomyces marquandii. Biotechnol. bioprocess eng.,2009, vol. 14, no. 1, str. 84-90. ¢COBISS.SI-ID 4104474¥

5. ZORKO, Mateja, VERANI^, Peter, KECELJ, Nada, PAVLOVI], Milo{. Expression of tight-junctionproteins in the inflamed and clinically uninvolved skin in patients with venous leg ulcers.Clin. exp. dermatol., 2009, letn. 34, {t. 8, str. e949-e952. ¢COBISS.SI-ID 26181337¥

6. PANTER, Gabriela, KU@NIK, Alenka, JERALA, Roman. Therapeutic applications of nucleic acidsas ligands for toll-like receptors. Curr. opin. mol. ther. (Print), 2009, vol. 11, no. 2, str. 133-145. ¢COBISS.SI-ID 4121114¥

7. MO[KON, Miha, CIGLI^, Monika, JERALA, Roman, ZIMIC, Nikolaj, MRAZ, Miha. Modelrealizacije funkcionalnosti RS-pomnilne celice v biolo{kem sistemu = A model of the RSmemory-cell realization in biological systems. Elektroteh. vestn., 2009, letn. 76, {t. 4, str.223-228, ilustr. ¢COBISS.SI-ID 7445332¥

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8. BAGAR, Tanja, ALTENBACH, Kirsten, READ, Nick Duncan, BENÎNA, Mojca. Live-cell imagingand measurement of intracellular pH in filamentous fungi using a genetically encodedratiometric probe. Eukaryotic cell. ¢Print ed.¥, 2009, vol. 8, no. 5, str. 703-712. ¢COBISS.SI-ID4115738¥

9. WORTMAN, Jennifer Russo, BENÎNA, Mojca, KRA[EVEC, Nada. The 2008 update of theAspergillus nidulans genome annotation : a community effort. Fungal genet. biol. (Print),2009, issue 1, vol. 46, str. S2-S13. ¢COBISS.SI-ID 4069402¥

10. BENÎNA, Mojca, BAGAR, Tanja, LAH, Ljerka, KRA[EVEC, Nada. A comparative genomicanalysis of calcium and proton signaling/homeostasis in Aspergillus species. Fungal genet.biol. (Print), 2009, vol. 46, issue 1, str. S93-S104. ¢COBISS.SI-ID 4000538¥

11. RESMAN, Nu{a, VA[L, Joìca, OBLAK, Alja, PRISTOV[EK, Primo`, GIOANNINI, Theresa L.,WEISS, Jerrold P., JERALA, Roman. Essential roles of hydrophobic residues in both MD-2 andtoll-like receptor 4 in activation by endotoxin. J Biol Chem, 2009, issue 22, vol. 284, str.15052-15060. ¢COBISS.SI-ID 4120602¥

12. MANÊK KEBER, Mateja, GRADI[AR, Helena, INIGO PESTANA, Melania, TEJADA DEGARAIZÁBAL, Guillermo Martinez de, JERALA, Roman. Free thiol group of MD-2 as thetarget for inhibition of the lipopolysaccharide-induced cell activation. J Biol Chem, 2009,vol. 284, no. 29, str. 19493-19500. ¢COBISS.SI-ID 4173082¥

13. CAPUDER, Maja, [OLAR, Tina, BENÎNA, Mojca, LEGI[A, Matic. Highly active, citrate inhibitionresistant form of Aspergillus niger 6-phosphofructo-1-kinase encoded by a modified pfkAgene. J. biotechnol.. ¢Print ed.¥, str. 51-57. ¢COBISS.SI-ID 4143642¥

14. VA[L, Joìca, OBLAK, Alja, GIOANNINI, Theresa L., WEISS, Jerrold P., JERALA, Roman. Novelroles of lysines 122, 125, and 58 in functional differences between human and murine MD-2. J Immunol (Baltim. Md., 1950), 2009, issue 8, vol. 183, str. 5138-5145. ¢COBISS.SI-ID4227098¥

15. BARQUERO-CALVO, Elias, CONDE-ALVAREZ, Raquel, CHACON-DIAZ, Carlos, QUESADA-LOBO,Lucia, MARTIROSYAN, Anna, GUZMAN-VERRI, Caterina, IRIARTE, Maite, MANÊK KEBER,Mateja, JERALA, Roman, GORVEL, Jean Pierre, MORIYON, Ignacio, MORENO, Edgardo,CHAVES-OLARTE, Esteban. The differential interaction of Brucella and Ochrobactrum withinnate immunity reveals traits related to the evolution of stealthy pathogens. PLOS one,2009, vol. 4, no. 6, str. e5893-1-e5893-17. ¢COBISS.SI-ID 4172826¥

16. MO[KON, Miha, CIGLI^, Monika, ZIMIC, Nikolaj, MRAZ, Miha. Toward in vivo digitalsynchronous sequential circuits. WSEAS Trans. Circuits, Mar. 2009, vol. 8, no. 3, str. 301-310, ilustr. ¢COBISS.SI-ID 7111764¥

17. JERALA, Roman. Mikroskopski ~istilci odpadnih snovi : mikroorganizmi so sposobni razgrajevatitoksi~ne sestavine. Finance. ¢Tiskana izd.¥, 23. mar. 2009, {t. 56, str. 24. ¢COBISS.SI-ID4189466¥

271


18. JERALA, Roman. Nobelova nagrada za kemijo za leto 2008 : mavrica proteinskih barv zavpogled v skrivno ìvljenje celic. Proteus, feb. 2009, letn. 71, {t. 6, str. 268-271, ilustr.¢COBISS.SI-ID 29312045¥


19. MO[KON, Miha, CIGLI^, Monika, ZIMIC, Nikolaj, MRAZ, Miha. Towards the realization ofsynchronous sequential biological circuits. V: MASTORAKIS, Nikos E. (ur.). Recent advancesin mathematics and computers in biology and chemistry : proceedings of the 10th WSEASInternational Conference on Mathematics and Computers in Biology and Chemistry(MCBC’09), Prague, Czech Republic, March 23-25, 2009, (Recent advances in biology andbiomedicine). ¢S. l.¥: WSEAS Press, cop. 2009, str. 136-141, ilustr. ¢COBISS.SI-ID 6998356¥


20. TREEBY, Mireille. Functional role of toll-like receptor 4 domains involved in signalling : doctoraldissertation = Vloga posameznih domen v toll 4 podobnem receptorju pri signalizaciji :doktorska disertacija. Ljubljana: ¢M. Treeby¥, 2009. XV, 101, ¢7¥ f., ilustr., tabele. ¢COBISS.SI-ID 246508800¥

21. TREEBY, Mireille. Functional role of tool-like receptor 4 domains involved in signalling : doctoraldissertation = Vloga posameznih domen v toll 4 podobnem receptorju pri signalizaciji :doktorska disertacija (s podro~ja biotehnologije). Ljubljana: ¢M. Treeby¥: ¢Biotehni{ka fakulteta,Podiplomski {tudij biolo{kih in biotehni{kih znanosti¥, 2009. XV, 101 str., ilustr. ¢COBISS.SI-ID 3640184¥

22. PANTER, Gabriela. Mehanizem aktivacije celi~nega receptorja za endotoksin MD-2/TLR4 :doktorska disertacija = Mechanism of activation of the cellular endotoxin receptor MD-2/TLR4 : doctoral dissertation. Ljubljana: ¢G. Panter¥, 2009. XVIII, 118 str., ilustr. ¢COBISS.SI-ID2000975¥

23. BAGAR, Tanja. Spremljanje znotrajceli~nih sprememb prostih kalcijevih ionov in vrednosti pHpri glivi Aspergillus niger : doktorska disertacija. ¢Ljubljana: T. Bagar¥, 2009. 142 f., barvnefotogr., graf. prikazi. ¢COBISS.SI-ID 3249684¥

24. MORI, Jerneja. Priprava in izolacija himernih flagelinov za aktivacijo imunskega odziva :diplomsko delo, univerzitetni {tudij = Preparing and isolation of chimeric flagellin for activationof immune response : graduation thesis, university studies, (Biotehni{ka fakulteta, Enotamedoddel~nega {tudija mikrobiologije, Ljubljana, Diplomske naloge, 399). Ljubljana: ¢J. Mori¥,2009. XX, 108 f., graf. prikazi, tabele. ¢COBISS.SI-ID 3663992¥


25. TREEBY, Mireille, Jerala, Roman (mentor), Friedrich, Joìca (komentor). Functional role oftoll-like receptor 4 domains involved in signalling : doctoral dissertation = Vloga posameznihdomen v toll 4 podobnem receptorju pri signalizaciji : doktorska disertacija. Ljubljana: ¢M.Treeby¥, 2009. XV, 101, ¢7¥ f., ilustr., tabele. ¢COBISS.SI-ID 246508800¥

272


26. TREEBY, Mireille, Jerala, Roman (mentor), Friedrich, Joìca (komentor). Functional role oftool-like receptor 4 domains involved in signalling : doctoral dissertation = Vloga posameznihdomen v toll 4 podobnem receptorju pri signalizaciji : doktorska disertacija (s podro~jabiotehnologije). Ljubljana: ¢M. Treeby¥: ¢Biotehni{ka fakulteta, Podiplomski {tudij biolo{kihin biotehni{kih znanosti¥, 2009. XV, 101 str., ilustr. ¢COBISS.SI-ID 3640184¥

27. PANTER, Gabriela, Jerala, Roman (mentor). Mehanizem aktivacije celi~nega receptorja zaendotoksin MD-2/TLR4 : doktorska disertacija = Mechanism of activation of the cellularendotoxin receptor MD-2/TLR4 : doctoral dissertation. Ljubljana: ¢G. Panter¥, 2009. XVIII,118 str., ilustr. ¢COBISS.SI-ID 2000975¥

28. BAGAR, Tanja, Ben~ina, Mojca (mentor). Spremljanje znotrajceli~nih sprememb prostihkalcijevih ionov in vrednosti pH pri glivi Aspergillus niger : doktorska disertacija. ¢Ljubljana: T.Bagar¥, 2009. 142 f., barvne fotogr., graf. prikazi. ¢COBISS.SI-ID 3249684¥

29. ZELNIKAR, Mojca, Jerala, Roman (mentor). Mehanizem vpliva na prenos signala preko TLR4z onesnaèvalci v zraku : magistrska naloga. Ljubljana: ¢M. Zelnikar¥, 2009. IX, 90 f., ilustr.¢COBISS.SI-ID 23375143¥

30. ZELENKO, Ur{ka, Jerala, Roman (mentor). Analiza interakcij transmembranskih segmentovTollu-podobnih receptrojev s sistemom ToxR : diplomsko delo. Ljubljana: ¢U. Zelenko¥, 2009.85 f., ilustr. ¢COBISS.SI-ID 30747397¥

31. ONDRA^KA, Andrej, Jerala, Roman (mentor). Pretvorba mutant mi{jega prionskega proteinain vitro : diplomsko delo. Ljubljana: ¢A. Ondra~ka¥, 2009. 60 f., ilustr. ¢COBISS.SI-ID 30538245¥

32. LJUBETI^, Ajasja, Jerala, Roman (mentor), [trancar, Janez (komentor), Merzel, Franci(komentor). Raziskovanje lokalnih konformacijskih prostorov z uporabo SDSL-EPRspektroskopije in modeliranja-primer mesta 18 na ekvinatoksinu II : diplomsko delo. Ljubljana:¢A. Ljubeti~¥, 2009. 71 f., ilustr. ¢COBISS.SI-ID 30537477¥

33. MORI, Jerneja, @gur-Bertok, Darja (mentor), Jerala, Roman (komentor), Priprava in izolacijahimernih flagelinov za aktivacijo imunskega odziva : diplomsko delo, univerzitetni {tudij =Preparing and isolation of chimeric flagellin for activation of immune response : graduationthesis, university studies, (Biotehni{ka fakulteta, Enota medoddel~nega {tudija mikrobiologije,Ljubljana, Diplomske naloge, 399). Ljubljana: ¢J. Mori¥, 2009. XX, 108 f., graf. prikazi, tabele.¢COBISS.SI-ID 3663992¥


34. JERALA, Roman. S timskim delom in z mo~no motivacijo do izjemnih odkritij : ¢tekmovanje{tudentov na MIT v sintezni biologiji¥. Dnevnik, 20. jan. 2009, letn. 59, {t. 15. ¢COBISS.SI-ID4180762¥

35. JERALA, Roman. Reprogramiranje narave : Dr. Roman Jerala, vodja Laboratorija zabiotehnologijo na Kemijskem in{titutu v Ljubljani, o sintezni biologiji. Mladina, 19. jun. 2009,{t. 24, str. 53-54, portret. ¢COBISS.SI-ID 4172570¥

273



1. DJINOVI], Petar, KOCJAN, Ur{ka, BATISTA, Jurka, PINTAR, Albin. Synthesis and characterizationof ordered CuO-CeO¢sub¥2 mixed oxides using KIT-6 silica as a hard template. Acta chim.slov.. ¢Tiskana izd.¥, 2009, vol. 56, no. 4, str. 868-877. ¢COBISS.SI-ID 4337178¥

2. DJINOVI], Petar, BATISTA, Jurka, LEVEC, Janez, PINTAR, Albin. Comparison of water-gasshift reaction activity and long-term stability of nanostructured CuO-CeO¢sub¥2 catalystsprepared by hard template and co-precipitation methods. Appl. catal., A Gen.. ¢Print ed.¥,2009, vol. 364, no. 1/2, str. 156-165. ¢COBISS.SI-ID 4190234¥

3. ABOADA, Carmen Diaz, BATISTA, Jurka, PINTAR, Albin, LEVEC, Janez. Preparation,characterization and catalytic properties of carbon nanofiber-supported Pt, Pd, Rumonometallic particles in aqueous-phase reactions. Appl. catal., B Environ.. ¢Print ed.¥, 2009,vol. 89, no. 3/4, str. 375-382. ¢COBISS.SI-ID 4087834¥

4. DJINOVI], Petar, BATISTA, Jurka, PINTAR, Albin. WGS reaction over nanostructured CuO-CeO¢sub¥2 catalysts prepared by hard template method : characterization, activity anddeactivation. Catal. today. ¢Print ed.¥, 2009, vol. 147, suppl. 1, str. S191-S197. ¢COBISS.SI-ID4219418¥

5. FURLAN, Borut, GOLI^ GRDADOLNIK, Simona, HOÊVAR, Stanko, KOCJAN, Darko, LEVEC,Janez, MASKILL, Howard, NAVRÁTILOVÁ, Hana, POSPÍ[IL, Jiri, POTAÊK, Milan, URLEB, Uro{,@MITEK, Janko. Amplodipine benzenesulfonate : a mechanistic investigation of its industrialpreparation via detritylation of N-tritylamlodipine and related NMR studies. Croat. chem.acta, 2009, vol. 82, no. 1, str. 299-309. ¢COBISS.SI-ID 4186906¥

6. [ETINC, Marko, KOÊVAR, Heda, GRADI[AR, Miro. Optimizacija denarnih tokov pri gradnjicest z genetskim algoritmom. Organizacija (Kranj), Nov./Dec. 2009, vol. 42, no. 6, str. A233-A 240, slike. ¢COBISS.SI-ID 18937574¥

L13Laboratorij za katalizo inreakcijsko inènirstvo

Laboratory for Catalysis andChemical Reaction Engineering

274



7. DJINOVI], Petar, BATISTA, Jurka, LEVEC, Janez, PINTAR, Albin. Influence of morphological,redox and surface acidity properties on WGS activity of CuO-CeO¢sub¥2 catalysts. V: 20thInternational Symposium on Chemical Reaction Engineering ¢also¥ ISCRE 20, Kyoto, Japan,September 7-10, 2008. Green chemical reaction engineeing for a sustainable future :proceedings, (Journal of Chemical Engineering of Japan, Vol. 42, Suppl. 1, 2009). The Societyof chemical engineers, Japan, 2009, str. s3-s9. ¢COBISS.SI-ID 4340506¥

8. HROVAT, Marko, BELAVI^, Darko, DOLANC, Gregor, FAJDIGA, Primo`, SANTO-ZARNIK, Marina,HOLC, Janez, HOÊVAR, Stanko, KOSEC, Marija. Micro-reactors realised in the LTCC technologyas liquid fuel reformers for fuel cells-preliminary - preliminary results. V: VALANT, Matja`(ur.), PIRNAT, Ur{a (ur.). Slovenska konferenca o materialih in tehnologijah za trajnostni razvoj,Ajdov{~ina, 11.-12. maj 2009. Knjiga povzetkov. Zbornik. V Novi Gorici: Zalo`ba Univerze,2009, str. 63-67. ¢COBISS.SI-ID 22627111¥

9. PINTAR, Albin, BATISTA, Jurka, TI[LER, Tatjana. Catalytic wet-air oxidation of aliphatic andaromatic organic pollutants in a continuous-flow trickle-bed reactor. V: MANTZAVINOS,Dionissios (ur.), POULIOS, Ioannis (ur.). 2nd European conference on Environmentalapplications of advanced oxidation processes ¢also¥ EAAOP-2, Nicosia, Cyprus, 9-11 September2009. Proceedings. Nicosia: University of Cyprus, Dept. of Civil and Environmental Engineering,2009, str. 1-6. ¢COBISS.SI-ID 4251418¥

10. HROVAT, Marko, BELAVI^, Darko, DOLANC, Gregor, FAJDIGA, Primo`, HOÊVAR, Stanko,SANTO-ZARNIK, Marina, HOLC, Janez, KOSEC, Marija. A ceramics-based microreactor : 3DLTCC structures and a preliminary evaluation. V: 33nd International IMAPS-IEEE CPMT PolandConference, 21-24 September 2009, Pszczyna Poland. Proceedings. ¢S. l.¥: IMAPS, 2009, str.155-158. ¢COBISS.SI-ID 22941479¥

11. HROVAT, Marko, BELAVI^, Darko, DOLANC, Gregor, FAJDIGA, Primo`, SANTO-ZARNIK, Marina,HOLC, Janez, JERLAH, Mitja, HOÊVAR, Stanko, KOSEC, Marija. 3D structures realised in theLTCC technology - ceramic micro-reactor. V: TOPI^, Marko (ur.), KR^, Janez (ur.), [ORLI, Iztok(ur.). 45th International Conference on Microelectronics, Devices and Materials and theWorkshop on Advanced Photovoltaic Devices and Technologies, September 9 - September11, 2009, Postojna, Slovenia. Proceedings. Ljubljana: MIDEM - Society for Microelectronics,Electronic Components and Materials, 2009, str. 179-183. ¢COBISS.SI-ID 22891559¥

12. HROVAT, Marko, BELAVI^, Darko, DOLANC, Gregor, FAJDIGA, Primo`, BATISTA, Jurka,HOÊVAR, Stanko, SANTO-ZARNIK, Marina, HOLC, Janez, KOSEC, Marija, STEGEL, Iztok.LTCC ceramics based micro-reactor; fuel processor for PEM fuel cells - preliminary results. V:SET-150 specialists meeting on “Energy technologies for portable power supplies and energymanagement for military applications”, Brdo pri Kranju, 4-5 May 2009. ¢S.l.: s.n.¥, 2009, 11str., ilustr. ¢COBISS.SI-ID 4236570¥

13. AMON, Slavko, VRTA^NIK, Danilo, RESNIK, Drago, MO@EK, Matej, HOÊVAR, Stanko,BATISTA, Jurka, STEGEL, Iztok. Silicon methanol microprocessor for fuel cells. V: SET-150

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specialists meeting on “Energy technologies for portable power supplies and energymanagement for military applications”, Brdo pri Kranju, 4-5 May 2009. ¢S.l.: s.n.¥, 2009, 11str., ilustr. ¢COBISS.SI-ID 4236314¥

14. DJINOVI], Petar, BATISTA, Jurka, PINTAR, Albin. Uporaba CuO-CeO2 katalizatorjev z visokospecifi~no povr{ino v reakciji parnega reforminga etanola = Utilization of high specific surfacearea CuO-CeO2 catalysts for steam reforming of ethanol. V: GLAVI^, Peter (ur.), BRODNJAK-VONÎNA, Darinka (ur.). Slovenski kemijski dnevi 2009, Maribor, 24. in 25. september 2009.Maribor: FKKT, ¢2009¥, str. 1-10. ¢COBISS.SI-ID 4280858¥

15. DJINOVI], Petar, BATISTA, Jurka, LEVEC, Janez, PINTAR, Albin. Pulse WGS reaction over CuO-CeO¢sub¥2 catalysts : influence of morphological, redox and surface acidity properties onactivity. V: 8th World congress of chemical engineering incorporating the 58th Canadianchemical engineering conference and the XXIV Interamerican congress of chemicalengineering : Montreal, Quebec, Canada, August 23-27, 2009 : WCCE8. ¢S. l.: s. n., 2009,str. 1-6. ¢COBISS.SI-ID 4220186¥

16. TABOADA, Carmen Diaz, BATISTA, Jurka, PINTAR, Albin, LEVEC, Janez. Synthesis,characterization and properties of carbon nanofiber-based Pt, Pd, Ru monometallic catalystsin water treatment processes. V: 8th World congress of chemical engineering incorporatingthe 58th Canadian chemical engineering conference and the XXIV Interamerican congressof chemical engineering : Montreal, Quebec, Canada, August 23-27, 2009 : WCCE8. ¢S. l.: s.n., 2009, str. 1-6. ¢COBISS.SI-ID 4220442¥


17. HOÊVAR, Stanko, KR@AN, Andrej. Ion-conducting composite membranes : European patentno. EP1685618 (B1), granted 3 September 2009. Munich: European Patent Office, 2009.¢COBISS.SI-ID 3559194¥


18. LINEC, Mitja, Levec, Janez (mentor). Nestacionarno obratovanje dveh zaporedno vezanohme{alnih faktorjev : diplomsko delo. Ljubljana: ¢M. Linec¥, 2009. XV, 122 f., ilustr. ¢COBISS.SI-ID 30819333¥

19. KRI@AJ, Tja{a, Krajnc, Matja` (mentor), Fele @ilnik, Ljudmila (komentor). Razvoj postopkaizolacije karbokislinskih kislin iz bio-olja : diplomsko delo. Ljubljana: ¢T. Kriàj¥, 2009. XII, 65str., ilustr. ¢COBISS.SI-ID 30328837¥


20. Acta chimica slovenica. Levec, Janez (~lan uredni{kega odbora 1998-). ¢Tiskana izd.¥. Ljubljana:Slovensko kemijsko dru{tvo: =Slovenian Chemical Society, 1993-. ISSN 1318-0207.¢COBISS.SI-ID 14086149¥

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21. Chinese journal of chemical engineering. Levec, Janez (~lan uredni{kega sveta 2000-). Beijing:Chemical Industry Press; Heidelberg; New York; Tokyo: Springer-Verlag Berlin, 1982-. ISSN1004-9541. ¢COBISS.SI-ID 2317850¥

22. International journal of chemical engineering. Levec, Janez (~lan uredni{kega odbora 2008-). New York; Cairo: Hindawi Publishing Corporation. ¢COBISS.SI-ID 3883290¥

23. International review of chemical engineering. Levec, Janez (~lan uredni{kega odbora 2009-). Napoli: Praise Worthy Prize. ISSN 2035-1755. ¢COBISS.SI-ID 4095514¥


24. LEVEC, Janez. Z dobrim znanjem kemije varujemo tudi okolje : intervju - akademik prof. dr.Janez Levec, dobitnik velike Preglove nagrade KI za raziskovalno delo. Delo (Ljubl.), 4. jun.2009, letn. 51, {t. 127, str. 17. ¢COBISS.SI-ID 4170778¥

277


L14Laboratorij za strukturo biomolekul

Laboratory of Biomolecular Structure


1. KUZMAN, Drago, FON TACER, Klementina, ÊRNE, Manica, RE@EN, Tadeja, AÎMOVI^, Jure,ÊGOVNIK, Ur{ka, KOCJAN, Darko, URLEB, Uro{, ROZMAN, Damjana. Modulation of hepatictranscriptomein the poloxamer P-407 hyperlipidemia mouse model. Acta chim. slov.. ¢Tiskanaizd.¥, 2009, letn. 56, str. 262-269. ¢COBISS.SI-ID 25453529)

2. ARSOV, Zoran, RAPPOLT, Michael, GRDADOLNIK, Joè. Weakened hydrogen bonds in waterconfined between lipid bilayers : the existence of a long-range attractive hydration force.ChemPhysChem. ¢Print ed.¥, 2009, vol. 10, no. 9/10, str. 1438-1441. ¢COBISS.SI-ID 22670631¥

3. FURLAN, Borut, GOLI^ GRDADOLNIK, Simona, HOÊVAR, Stanko, KOCJAN, Darko, LEVEC,Janez, MASKILL, Howard, NAVRÁTILOVÁ, Hana, POSPÍ[IL, Jiri, POTAÊK, Milan, URLEB, Uro{,@MITEK, Janko. Amplodipine benzenesulfonate : a mechanistic investigation of its industrialpreparation via detritylation of N-tritylamlodipine and related NMR studies. Croat. chem.acta, 2009, vol. 82, no. 1, str. 299-309. ¢COBISS.SI-ID 4186906¥

4. MONOSTORY, Katalin, PASCUSSI, Jean-Marc, SZABÓ, Pál, TEMESVÁRI, Manna, KOHALMY,K., AÎMOVI^, Jure, KOCJAN, Darko, KUZMAN, Drago, WILZEWSKI, Britta, BERNHARDT, Rita,KÓBORI, László, ROZMAN, Damjana. Drug-interaction potential of LK-935, the novel non-statin type cholesterol lowering agent. Drug metab. dispos., 2009, vol. 37, issue 2, str. 375-385. ¢COBISS.SI-ID 24945625¥

5. POTAMITIS, Konstantinos, ZERVOU, Maria, KATSIARAS, Vassilis, DURDAGI, Serdar,PAPADOPOULOS, Manthos G., HAYES, Joseph M., GOLI^ GRDADOLNIK, Simona, KYRIKOU,Ioanna, ARGYROPOULOS, Dimitris S., VATOUGIA, Georgia, MAVROMOUSTAKOS, Thomas.Antihypertensive drug valsartan in solution and at the AT¢sub¥1 receptor : conformationalanalysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations.J. chem. inf. mod., 2009, vol. 49, no. 3, str. 726-739. ¢COBISS.SI-ID 4115994)

6. SIMÎ^, Mihael, HODO[ÊK, Milan, HUMLJAN, Jan, KRISTAN, Katja, URLEB, Uro{, KOCJAN,Darko, GOLI^ GRDADOLNIK, Simona. NMR and molecular dynamics study of the binding

278


mode of naphthalene-N-sulfonyl-D-glutamic acid derivatives: novel MurD ligase inhibitors.J. med. chem., 2009, vol. 52, no. 9, str. 2899-2908. ¢COBISS.SI-ID 4121626¥

7. KRAÛN, Matja`, KOCIJAN, Andrej, BASTARDA, Andrej, GRAHEK, Rok, PLAVEC, Janez,KOCJAN, Darko. Isolation and structure determination of oxidative degradation products ofatorvastatin. J. pharm. biomed. anal.. ¢Print ed.¥, 2009, vol. 50, issue 5, str. 729-736.¢COBISS.SI-ID 4245786¥

8. MOHAÊK-GRO[EV, Vlasta, GRDADOLNIK, Joè, STARE, Jernej, HAD@I, Du{an. Identificationof hydrogen bond modes in polarized Raman spectra of single crystals of ¢alpha¥-oxalic aciddihydrate. J. Raman spectrosc., 2009, issue 11, vol. 40, str. 1605-1614. ¢COBISS.SI-ID4189210¥

9. AVBELJ, Franc, BALDWIN, Robert Lesh. Origin of the change in solvation enthalpy of thepeptide group when neighboring peptide groups are added. Proc. Natl. Acad. Sci. U. S. A.,2009, vol. 106, no. 9, str. 3137-3141. ¢COBISS.SI-ID 4103962¥


10. WAGGER, Jernej, GOLI^ GRDADOLNIK, Simona, GRO[ELJ, Uro{, MEDEN, Anton, SVETE,Jurij, STANOVNIK, Branko. Enaminones in the synthesis of some unsaturated tryptophan(¢triangle¥Trp) containing alkaloid analogues : ¢invited Blue Danube lecture¥. V: STANOVNIK,Branko (ur.), SVETE, Jurij (ur.). 13th Blue Danube Symposium on Heterocyclic Chemistry,Bled, September 20-23 2009, Slovenia. Program. Abstracts of papers. List of participants.Ljubljana: Organizing Committee, 2009, str. 36. ¢COBISS.SI-ID 33272069¥


11. VROMOUSTAKOS, Thomas, GOLI^ GRDADOLNIK, Simona, ZERVOU, Maria, ZOUMPOULAKIS,Panagiotis, POTAMITIS, Konstantinos, POLITI, Aggeliki, MANTZOURANI, Efthimia D., PLATTS,James A., KOUKOULITSA, Catherine, MINAKAKIS, Panagiota, KOKOTOS, George, TSELIOS,Theodore V., MATSOUKAS, John, DURDAGI, Serdar, PAPADOPOULOS, Manthos G.,PAPAHATJIS, Demetris P., SPYRANTI, Zinovia S., DALKAS, Georgios A., SPYROULIAS, GeorgiosA. Putative bioactive conformers of small molecules: a concerted approach using NMRspectroscopy and computational chemistry. V: COLOMBO, Giulia P. (ur.), RICCI, Sofia (ur.).Medicinal chemistry research progress. New York: Nova Science Publishers, cop. 2009, str.55-93. ¢COBISS.SI-ID 4118810¥


12. KRAÛN, Matja`, KOCIJAN, Andrej, GRAHEK, Rok, KOCJAN, Darko, BASTARDA, Andrej.Atorvastatin-aliskiren : International publication number: WO 2009/090158 A1 : Internationalapplication number: PCT/EP2009/050299. ¢Geneva¥: World Intellectual Property Organization,2009. 29 str. ¢COBISS.SI-ID 1415004¥

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13. MIRTI^, Andreja. Strukturne {tudije kvadrupleksa promotorske regije gena itsn1 v raztopini: diplomsko delo. Ljubljana: ¢A. Mirti~¥, 2009. VII, 56 f., ilustr. ¢COBISS.SI-ID 30777861¥


14. MIRTI^, Andreja, Plavec, Janez (mentor). Strukturne {tudije kvadrupleksa promotorske regijegena itsn1 v raztopini : diplomsko delo. Ljubljana: ¢A. Mirti~¥, 2009. VII, 56 f., ilustr. ¢COBISS.SI-ID 30777861¥

280


281


L15Nacionalni center za NMR spektroskopijovisoke lo~ljivosti - lokacija KI

National Centre for High ResolutionNMR Spectroscopy - Location NIC


1. WEBBA DA SILVA, Mateus, TRAJKOVSKI, Marko, SANNOHE, Yuta, MA’ANI-HESSARI, NasonJ., SUGIYAMA, Hiroshi, PLAVEC, Janez. Design of a G-quadruplex topology through glycosidicbond angles. Angew. Chem. (Int. ed., Print). ¢Print ed.¥, 2009, vol. 48, no. 48, str. 9167-9170. ¢COBISS.SI-ID 4320026¥

2. NOVAK, Predrag, BARBER, Jill, ÎKO[, Ana, ARSIC, Biljana, PLAVEC, Janez, LAZAREVSKI,Gorjana, TEPE[, Predrag, KO[UTI]-HULITA, Nada. Free and bound state structures of 6-O-methyl homoerythromycins and epitope mapping of their interactions with ribosomes. Bioorg.med. chem. ¢Print ed.¥, 2009, vol. 17, no. 16, str. 5857-5867. ¢COBISS.SI-ID 4211738¥

3. JAREMKO, £ukasz, JAREMKO, Mariusz, PASIKOWSKI, Pawel, CEBRAT, Marek, STEFANOWICZ,Piotr, LISOWSKI, Marek, ARTYM, Jolanta, ZIMECKI, Micha³, ZHUKOV, Igor, SZEWCZUK,Zbigniew. The immunosuppressive activity and solution structures of ubiquitin fragments.Biopolymers, 2009, vol. 91, no. 6, str. 423-431. ¢COBISS.SI-ID 4146714¥

4. BRASUN, Justyna, CEBRAT, Marek, JAREMKO, £ukasz, JAREMKO, Mariusz, ILC, Gregor,GLADYSZ, Olimpia, ZHUKOV, Igor. The structural effects of the Cys-S-S-Cys bridge exchangeby the His-Cu(II)-His motif studied on natural peptides - a promising tool for naturalcompounds-based design. Dalton trans. (2003. Print), 2009, no. 25, str. 4853-4857.¢COBISS.SI-ID 4171546¥

5. MAKUC, Damjan, TRIYANTI, ALBRECHT, Markus, PLAVEC, Janez, RISSANEN, Kari, VALKONEN,Arto, SCHALLEY, Christoph A. The halide binding behavior of 2-carbamoyl-7-ureido-1H-indoles: conformational aspects. European journal of organic chemistry, 2009, no. 28, str. 4854-4866. ¢COBISS.SI-ID 4288026¥

6. BRASUN, Justyna, CEBRAT, Marek, JAREMKO, Mariusz, JAREMKO, £ukasz, GLADYSZ, Olimpia,ZHUKOV, Igor. Histidine analogues of oxytocin and vasopressin as efficient ligands forZn¢sup¥(2+) ions : potentiometric and NMR studies. J. inorg. biochem.. ¢Print ed.¥, 2009,vol. 103, no. 7, str. 1033-1038. ¢COBISS.SI-ID 4178458¥

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7. KRI[TAFOR, Svjetlana, GAZIVODA, Tatjana, CETINA, Mario, MAKUC, Damjan, PLAVEC, Janez,RAI]-MALI], Silvana. Synthesis and structural characterization of the C-6 fluoroalkylatedpyrimidine derivatives. J. mol. struct.. ¢Print ed.¥, 2009, issues 1-3, vol. 923, str. 19-23,¢COBISS.SI-ID 4147226¥

8. HALASZ, Ivan, BILJAN, Ivana, NOVAK, Predrag, ME[TROVI], Ernest, PLAVEC, Janez, MALI,Gregor, SMRE^KI, Vilko, VANÎK, Hrvoj. Cross-dimerization of nitrosobenzenes in solutionand in solid state. J. mol. struct.. ¢Print ed.¥, 2009, vol. 918, no. 1/3, str. 19-25. ¢COBISS.SI-ID 4096282¥

9. KRAÛN, Matja`, KOCIJAN, Andrej, BASTARDA, Andrej, GRAHEK, Rok, PLAVEC, Janez,KOCJAN, Darko. Isolation and structure determination of oxidative degradation products ofatorvastatin. J. pharm. biomed. anal.. ¢Print ed.¥, 2009, vol. 50, issue 5, str. 729-736¢COBISS.SI-ID 4245786¥

10. KRI[TAFOR, Svjetlana, GAZIVODA, Tatjana, MAKUC, Damjan, PLAVEC, Janez, [UMAN, Lidija,KRALJ, Marijeta, RAI]-MALI], Silvana. Synthesis, structural studies and antitumoral evaluationof C-6 Alkyl and alkenyl side chain pyrimidine derivatives. Molecules (Basel), 2009, vol. 14,no. 12, str. 4866-4879. ¢COBISS.SI-ID 4326170¥

11. MAKUC, Damjan, LENARÎ^, Martina, BATES, Gareth W., GALE, Philip A., PLAVEC, Janez.Anion-induced conformational changes in 2,7-disubstituted indole-based receptors. Organicand Biomolecular Chemistry. ¢Print ed.¥, 2009, vol. 7, no. 17, str. 3505-3511. ¢COBISS.SI-ID4211482¥

12. TRAJKOVSKI, Marko, [KET, Primo`, PLAVEC, Janez. Cation localization and movement withinDNA thrombin binding aptamer in solution. Organic and Biomolecular Chemistry. ¢Printed.¥, 2009, vol. 7, no. 22, str. 4677-4684. ¢COBISS.SI-ID 4305690¥

13. PLAVEC, Janez, DRNOV[EK, Rada. Varovanje okolja in energijsko u~inkoviti produkti : NMRcenter odli~nosti za raziskave v biotehnologiji, farmaciji in fiziki snovi. Delo (Ljubl.), 24. sep.2009, leto 51, {t. 221, str. 16, ilustr. ¢COBISS.SI-ID 4259354¥

14. PLAVEC, Janez, DRNOV[EK, Rada. Temelj sta raziskovalna odli~nost in razvoj inovacijskegaokolja : NMR Center odli~nosti za raziskave v biotehnologiji, farmaciji in fiziki snovi. Finance.¢Tiskana izd.¥, 10. jul. 2009, {t. 131, str. 22-23. ¢COBISS.SI-ID 4195354¥


15. PLAVEC, Janez. NMR studies on anion interactions with indole receptors and respectiveconformational changes. V: Bioelectrochemistry and its application for the study of theinteraction between biomolecules : III summer school, Marie Curie actions MTKD-CT-2006-042708, Lansk - Olsztyn, Poland, September 6-18, 2009, Scientific programme ¢with abstractsof oral presentations¥, Book of oral presentations, (Marie Curie actions, MTKD-CT-2006-042708). ¢S.l.: s.n.¥, 2009, 12 str. ¢COBISS.SI-ID 4257050¥

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16. PLAVEC, Janez. NMR method in studies of DNA G-quadruplex structures, cation interactionsand movement. V: Bioelectrochemistry and its application for the study of the interactionbetween biomolecules : III summer school, Marie Curie actions MTKD-CT-2006-042708,Lansk - Olsztyn, Poland, September 6-18, 2009, Scientific programme ¢with abstracts of oralpresentations¥, Book of oral presentations, (Marie Curie actions, MTKD-CT-2006-042708).¢S.l.: s.n.¥, 2009, 29 str. ¢COBISS.SI-ID 4256794¥


17. PLAVEC, Janez. Metal ion coordination in G-quadruplexes. V: HADJILIADIS, Nick (ur.). Metalcomplex-DNA interactions. 1st ed. Chichester: Wiley, cop. 2009, str. 55-93. ¢COBISS.SI-ID4132634¥

18. ENGELHART, Aaron E., PLAVEC, Janez, PERSIL, Özgül, HUD, Nicholas V. Metal ion interactionswith G-quadruplex structures. V: HUD, Nicholas V. (ur.). Nucleic acid-metal ion interactions,(RSC biomolecular sciences). Cambridge: Royal Society of Chemistry, cop. 2009, str. 118-153. ¢COBISS.SI-ID 4057882¥


19. LENARÎ^, Martina. Dolo~itev strukture proteinskega inhibitorja serinskih proteinaz vo{~enegamolja Galleria Mellonella z NMR spektroskopijo : diplomsko delo. Ljubljana: ¢M. Lenar~i~¥,2009. 53 f., ilustr. ¢COBISS.SI-ID 30783237¥


20. LENARÎ^, Martina, Plavec, Janez (mentor). Dolo~itev strukture proteinskega inhibitorjaserinskih proteinaz vo{~enega molja Galleria Mellonella z NMR spektroskopijo : diplomskodelo. Ljubljana: ¢M. Lenar~i~¥, 2009. 53 f., ilustr. ¢COBISS.SI-ID 30783237¥

21. KRAÛN, Matja`, Plavec, Janez (mentor). Dolo~itev struktur oksidacijskih razpadnih produktovatorvastatina : doktorska disertacija. Ljubljana: ¢M. Kra~un¥, 2009. 118 f., ilustr., tabele.¢COBISS.SI-ID 248428288¥

22. MIRTI^, Andreja, Plavec, Janez (mentor). Strukturne {tudije kvadrupleksa promotorske regijegena itsn1 v raztopini : diplomsko delo. Ljubljana: ¢A. Mirti~¥, 2009. VII, 56 f., ilustr. ¢COBISS.SI-ID 30777861¥

23. HARTMAN, Vida, Dolin{ek, Janez (mentor), Plavec, Janez (komentor). 31P NMR meritvefosforjevih spojin v eritrocitih : diplomsko delo. Ljubljana: ¢V. Hartman¥, 2009. 52 f., ilustr.¢COBISS.SI-ID 2198884¥

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24. MAKUC, Damjan (ur.), PLAVEC, Janez (ur.), ILC, Gregor (ur.). Magnetic moments in CentralEurope, Oto~ec 2009 : tutorials and frontiers : program and book of abstracts, Oto~ec,Slovenia, February 11-15, 2009. Ljubljana: Slovenian NMR Centre, National Institute ofChemistry, 2009. 117 str., ilustr. ISBN 978-961-6104-13-5. ¢COBISS.SI-ID 243721728¥

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1. FONTAINE-VIVE, Fabien, MERZEL, Franci, JOHNSON, Mark R., KEARLY, Gordon J. Collagenand component polypeptides : low frequency and amide vibrations. Chem. phys.. ¢Print ed.¥,2009, vol. 355, issue 2/3, str. 141-148. ¢COBISS.SI-ID 4069658¥

2. BROWN, Kyle L., BREN, Urban, STONE, Michael P., GUENGERICH, F. Peter. Inherentstereospecificity in the reaction of aflatoxin B1 8, 9-epoxide with deoxyguanosine and efficiencyof DNA catalysis. Chem. res. toxicol.. ¢Print ed.¥, 2009, vol. 22, no. 5, str. 913-917. ¢COBISS.SI-ID 4132890¥

3. UDOMMANEETHANAKIT, Thanyarat, RUNGROTMONGKOL, Thanyada, BREN, Urban, FRECER,Vladimir, MIERTUS, Stanislav. Dynamic behaviour of avian influenza A virus neuraminidasesubtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonateanalogues. J. chem. inf. mod., 2009, vol. 49, no. 10, str. 2323-2332. ¢COBISS.SI-ID 4257306¥

4. DELGADO-BUSCALIONI, Rafael, KREMER, Kurt, PRAPROTNIK, Matej. Coupling atomistic andcintinuum hydrodynamics through a mesoscopic model : application to liquid water. J. chem.phys., 2009, vol. 131, no. 24, str. 244107-1-244107-6. ¢COBISS.SI-ID 4329754¥

5. GODEC, Alja`, GABER[ÊK, Miran, JAMNIK, Janko, MERZEL, Franci. Nonlinear diffusion intwo-dimensional ordered porous media based on a free volume theory. J. chem. phys.,2009, vol. 131, str. 234106-1-234106-12. ¢COBISS.SI-ID 4339738¥

6. JUNEJA, Alok, RIEDESEL, Henning, HODO[ÊK, Milan, KNAPP, Ernst-Walter. Bound ligandconformer revealed by flexible structure alignment in absence of crystal structures : indirectdrug design probed for HIV-1 protease inhibitors. J. chem. theory comput., 2009, issue 3,vol. 5, str. 659-673. ¢COBISS.SI-ID 4097562¥

7. JIANG, Wei, HODO[ÊK, Milan, ROUX, Benoît. Computation of absolute hydration andbinding free energy with free energy perturbation distributed replica-exchange moleculardynamics. J. chem. theory comput., 2009, issue 13, vol. 5, str. 2583-2588. ¢COBISS.SI-ID4302106¥

L17Laboratorij za molekularno modeliranje

Laboratory for Molecular Modeling

286


8. KUTNAR, Klavdija, BOR[TNIK, Urban, MARU[I^, Dragan, JANE@I^, Du{anka. Interconnectionnetworks for parallel molecular dynamics simulation based on hamiltonian cubic symmetrictopology. J. math. chem., 2009, vol. 45, no. 2, str. 372-385. ¢COBISS.SI-ID 3964698¥

9. TROBEC, Roman, BOR[TNIK, Urban, JANE@I^, Du{anka. Communication performance of d-meshes in molecular dynamics simulation. J. math. chem., 2009, vol. 45, no. 2, str. 503-512. ¢COBISS.SI-ID 3971354¥

10. SIMÎ^, Mihael, HODO[ÊK, Milan, HUMLJAN, Jan, KRISTAN, Katja, URLEB, Uro{, KOCJAN,Darko, GOLI^ GRDADOLNIK, Simona. NMR and molecular dynamics study of the bindingmode of naphthalene-N-sulfonyl-D-glutamic acid derivatives: novel MurD ligase inhibitors.J. med. chem., 2009, vol. 52, no. 9, str. 2899-2908. ¢COBISS.SI-ID 4121626¥

11. ZHANG, Huidong, BREN, Urban, KOZEKOV, Ivan D., RIZZO, Carmelo J., STEC, Donald F.,GUENGERICH, F. Peter. Steric and electrostatic effects at the C2 atom substituent influencereplication and miscoding of the DNA deamination product deoxyxanthosine and analogsby DNA polymerases. J. mol. biol., 2009, vol. 392, no. 2, str. 251-269. ¢COBISS.SI-ID 4199450¥

12. PERDIH, Andrej, BREN, Urban, [OLMAJER, Toma`. Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase. J. mol. model., 2009, vol. 15, no. 8, str.983-996. ¢COBISS.SI-ID 4090650¥

13. DIUDEA, Mircea V., VIZITIU, Aniela E., BEU, Titus, BENDE, Attila, NAGY, Csaba L., JANE@I^,Du{anka. Circulene covered fullerenes. J. mol. struct., Theochem. ¢Print ed.¥, 2009, vol. 904,no. 1/3, str. 28-34. ¢COBISS.SI-ID 4107034¥

14. [ALA, Martin, HODO[ÊK, Milan, ARULMOZHIRAJA, Sundaram, FUJII, Toshihiro. Completeset of critical points on the C¢sub¥(60)H¢sup¥+ potential energy surface. J. phys. chem., AMol. spectrosc. kinet. environ. gen. theory, 2009, vol. 113, issue 13, str. 3223-3226.¢COBISS.SI-ID 4103450¥

15. ZIDAR, Jernej, MERZEL, Franci, HODO[ÊK, Milan, REBOLJ, Katja, SEPÎ], Kristina, MAÊK,Peter, JANE@I^, Du{anka. Liquid-ordered phase formation in cholesterol/sphingomyelin bilayers: all-atom molecular dynamics simulations. J. phys. chem., B Condens. mater. surf. interfacesbiophys., 2009, vol. 113, no. 48, str. 15795-15802. ¢COBISS.SI-ID 4303642¥

16. LESAR, Antonija, HODO[ÊK, Milan. Electronically excited states of XOONO (X=Cl, Br) :theoretical studies. Mol. Phys., 2009, vol. 107, no. 7, str. 693-700. ¢COBISS.SI-ID 22616615¥

17. PERDIH, Andrej, HODO[ÊK, Milan, [OLMAJER, Toma`. MurD ligase from E. coli : tetrahedralintermediate formation study by hybrid quantum mechanical/molecular mechanical replicapath method. Proteins. ¢Print ed.¥, 2009, vol. 74, no. 3, str. 744-759. ¢COBISS.SI-ID 3978778¥

18. BROOKS, Bernard R., BROOKS, Charles L., MACKERELL, Alexander D., NILSSON, Lennart,PETRELLA, Robert, ROUX, Benoît, WON, Youngdo, ARCHONTIS, Georgios, BARTELS, Christoph,BORESCH, Stefan, CAFLISCH, Amedeo, CAVES, Leo, CUI, Qiang, DINNER, Aaron, FEIG, Michael,

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19. JANE@I^, Du{anka, KONC, Janez, PENCA, Matej, POLJANEC, Ksenija. Protein binding sitesprediction and docking. V: MAROULIS, George (ur.), SIMOS, Theodore (ur.). Computationalmethods in science and engineering : advances in computational science : lectures presentedat the International Conference on Computational Methods in Science and Engineering2008 (ICCMSE 2008), Hersonissos, Crete, Greece, 25-30 September 2008, (AIP conferenceproceedings, Atomic, molecular, and optical physics, vol. 1148). Melville ¢NY, USA¥: AmericanInstitute of Physics, 2009, str. 429-432. ¢COBISS.SI-ID 4213274¥

20. BEVC, Sta{. Developing an e-portfolio. V: Moodle.si : 3. mednarodna konferenca, Koper, 22.maj 2009. Koper: Fakulteta za management, Center za e-izobraèvanje, ¢2009¥, str. 53-59.¢COBISS.SI-ID 1024136788¥

21. JUNGHANS, Christoph, PRAPROTNIK, Matej, DELLE SITE, Luigi. Adaptive resolution schemes.V: GROTENDORST, Johannes (ur.). Multiscale simulation methods in molecular sciences :Winter School, 2 - 6 March 2009, Forschungszentrum Jülich, Germany ; lecture notes, (NICseries, vol. 42). Jülich: NIC - John von Neumann Institute for Computing, 2009, str. 359-379.¢COBISS.SI-ID 4177690¥

22. BEVC, Sta{, SAVNIK, Iztok. Using tries for subset and superset queries. V: LU@AR - STIFFLER,Vesna (ur.). 31th International Conference on Information Technology Interfaces, June 22-25, 2009, Cavtat. Proceedings of the ITI 2009, (ITI ... (Tisak)). Zagreb: SRCE UniversityComputing Centre, 2009, str. 147-152, ilustr. ¢COBISS.SI-ID 1024136532¥


23. JANE@I^, Du{anka, MILIÊVI], Ante, NIKOLI], Sonja, TRINAJSTI], Nenad. Topologicalcomplexity of molecules. V: MEYERS, Robert A. (ur.). Encyclopedia of complexity and systemsscience. New York: Springer, cop. 2009, vol. 10, str. 9210-9224. ¢COBISS.SI-ID 4214042¥

24. JANE@I^, Du{anka, BOR[TNIK, Urban, PRAPROTNIK, Matej. Parallel approaches in moleculardynamics simulations. V: TROBEC, Roman (ur.), VAJTER[IC, Marian (ur.), ZINTERHOF, Peter(ur.). Parallel computing : numerics, applications, and trends. Dordrecht ... ¢etc.¥: Springer,2009, str. 281-305. ¢COBISS.SI-ID 4176922¥


25. BEVC, Sta{. Uporaba trie dreves za u~inkovito iskanje pod- in nadmnoìc : magistrska naloga.Koper: ¢S. Bevc¥, 2009. VII, 58 str., ilustr. ¢COBISS.SI-ID 1024171860¥

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27. LESKOVEC MEHARICH, Mojca, Janeì~, Du{anka (mentor), Kutnar, Klavdija (komentor). Uvodv uporabo graf-teoreti~nih matrik v kemiji : magistrska naloga. Koper: ¢M. Leskovec Meharich¥,2009. XI, 159 f., tabele, graf. prikazi. ¢COBISS.SI-ID 4254746¥

28. LJUBETI^, Ajasja, Jerala, Roman (mentor), [trancar, Janez (komentor), Merzel, Franci(komentor). Raziskovanje lokalnih konformacijskih prostorov z uporabo SDSL-EPRspektroskopije in modeliranja-primer mesta 18 na ekvinatoksinu II : diplomsko delo. Ljubljana:¢A. Ljubeti~¥, 2009. 71 f., ilustr. ¢COBISS.SI-ID 30537477¥


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