(znanstveni) / Full Text Articles

1.

BORIŠEK, Jure, MAGISTRATO, Alessandra.

All-atom simulations decrypt the molecular ter-ms of RNA catalysis in the exon-ligation step of the spliceosome. ACS Catalysis, 2020, vol. 10, iss.

9, str. 5328-5334. [COBISS.SI-ID 6813210]

2.

JUKIČ, Marko, KONC, Janez, JANEŽIČ, Du-šanka, BREN, Urban. ProBiS H₂O MD approach for identification of conserved water sites in protein structures for drug design. ACS Medicinal Che-mistry Letters, 2020, vol. 11, str. 877−882. [COBI-SS.SI-ID 23077142]

3.

BITENC, Jan, SCAFURI, Antonio, PIRNAT, Klemen, LOZINŠEK, Matic, JERMAN, Ivan, GRDA-DOLNIK, Jože, FRAISSE, Bernard, BERTHELOT, Romain, STIEVANO, Lorenzo, DOMINKO, Robert.

Electrochemical performance and mechanism of calcium metal-organic battery. Batteries & Su-percaps, 2020, vol. 4, no. 1, str. 214-220. [COBISS.

SI-ID 30754051]

4.

MERZEL, Franci, AVBELJ, Franc. Why do wa-ter molecules around small hydrophobic solutes form stronger hydrogen bonds than in the bulk?

Biochimica et Biophysica Acta (G). General subjects, 2020, vol. 1864, iss. 4, str. 129537-1-129537-5.

[COBISS.SI-ID 40392197]

5.

ŠKRLJ, Blaž, ERŽEN, Nika, LAVRAČ, Nada, KUNEJ, Tanja, KONC, Janez. CaNDis: a web server for investigation of causal relationships between diseases, drugs, and drug targets. Bioinformatics, 2020, btaa762, str. 1-3. [COBISS.SI-ID 27212035]

6.

KRŽAN, Mojca, KEUSCHLER, Jan, MAVRI, Janez, VIANELLO, Robert. Relevance of hydro-gen bonds for the histamine H2 receptor-ligand interactions: a lesson from deuteration.

Biomole-cules, 2020, vol. 10, no. 2, str. 1-10. [COBISS.SI-ID 34671833]

7.

BERGANT LOBODA, Kaja, VALJAVEC, Katja, ŠTAMPAR, Martina, WOLBER, Gerhard, ŽEGU-RA, Bojana, FILIPIČ, Metka, SOLLNER DOLENC, Marija, PERDIH, Andrej. Design and synthesis of 3,5-substituted 1,2,4-oxadiazoles as catalytic in-hibitors of human DNA topoisomerase IIα. Bio- organic Chemistry, 2020, vol. 99, str. 103828-1 - 103828-19. [COBISS.SI-ID 4900977]

8.

VIŽINTIN, Alen, BITENC, Jan, KOPAČ LAUTAR, Anja, GRDADOLNIK, Jože, RANDON-VITANOVA, Anna, PIRNAT, Klemen. Redox mechanisms in Li and Mg batteries containing poly(phenanthre-ne quinopoly(phenanthre-ne)/graphepoly(phenanthre-ne cathodes using operando ATR-IR spectroscopy. ChemSusChem, 2020, vol.

13, iss. 9, str. 2328-2336. [COBISS.SI-ID 6811674]

9.

PINTAR, Sara, BORIŠEK, Jure, USENIK, Ale-ksandra, PERDIH, Andrej, TURK, Dušan. Domain sliding of two Staphylococcus aureus N-acetylglu-cosaminidases enables their substrate-binding prior to its catalysis. Communications Biology, 2020, vol. 3, str. 178-1-178-9. [COBISS.SI-ID 33308455]

10.

RŽEK, Lidija, RAVNIKAR TURK, Mojca, TU-ŠAR, Marjan. Increasing the rate of reclaimed asphalt in asphalt mixture by using alternative re-juvenator produced by tire pyrolysis. Construction

& Building Materials, 2020, vol. 232, str. 117177-1-117177-9. [COBISS.SI-ID 6751514]

11.

IVANOV, Marija, KANNAN, Abhilash, STOJ-KOVIC, Dejan, GLAMOČLIJA, Jasmina, GOLIČ GR-DADOLNIK, Simona, SANGLARD, Dominique, SO-KOVIC, Marina. Revealing the astragalin mode of anticandidal action. EXCLI Journal, 2020, vol. 19, str. 1436-1445. [COBISS.SI-ID 35819011]

12.

DUDAS, Balint, MERZEL, Franci, JANG, Hyunbum, NUSSINOV, Ruth, PERAHIA, David, BA-LOG, Erika. Nucleotide-specific autoinhibition of full-length K-Ras4B identified by extensive con-formational sampling. Frontiers in Molecular Bio-sciences, 2020, vol. 7, str. 145-1-145-11. [COBISS.

SI-ID 24312067]

13.

MORA LAGARES, Liadys, MINOVSKI, Ni-kola, CABALLERO ALFONSO, Ana Yisel, BENFE-NATI, Emilio, WELLENS, Sara, CULOT, Maxime, GOSSELET, Fabien, NOVIČ, Marjana. Homology modeling of the human P-glycoprotein (ABCB1) and insights into ligand binding through molecu-lar docking studies. International Journal of Mole-cular Sciences, 2020, vol. 21, iss. 11, str. 4058-1-4058-35. [COBISS.SI-ID 35191555]

14.

TANDARIĆ, Tana, PRAH, Alja, STARE, Jer-nej, MAVRI, Janez, VIANELLO, Robert. Hydride abstraction as the rate-limiting step of the irre-versible inhibition of monoamine oxidase B by ra-sagiline and selegiline: a computational empirical valence bond study. International Journal of Mole-cular Sciences, 2020, vol. 21, iss. 17, str. 6151-1-6151-13. [COBISS.SI-ID 26800131]

15.

ANDROUTSOU, Maria-Eleni, NTELI, Agat-hi, GKIKA, Areti, AVLONITI, Maria, DAGKONAKI, Anastasia, PROBERT, Lesley, TSELIOS, Theodore V., GOLIČ GRDADOLNIK, Simona. Characteriza-tion of asparagine deamidaCharacteriza-tion in immunodomi-nant myelin oligodendrocyte glycoprotein peptide potential immunotherapy for the treatment of multiple sclerosis. International Journal of Mole-cular Sciences, 2020, vol. 21, iss. 20, str. 7566-1-7566-16. [COBISS.SI-ID 33074947]

16.

LEŠNIK, Samo, HODOŠČEK, Milan, BREN, Urban, STEIN, Christoph, BONDAR, Ana-Nicole-ta. Potential energy function for fentanyl-based opioid pain killers. Journal of Chemical Information and Modeling, 2020, vol. 60, iss. 7, str. 3566–3576.

[COBISS.SI-ID 19582723]

17.

FINE, Jonathan, KONC, Janez, SAMUDRA-LA, Ram, CHOPRA, Gaurav. CANDOCK: chemical atomic network-based hierarchical flexible doc-king algorithm using generalized statistical po-tentials. Journal of Chemical Information and Mode-ling, 2020, vol. 60, iss. 3, str. 1509-1527. [COBISS.

SI-ID 6797594]

18.

BORIŠEK, Jure, SALTALAMACCHIA, An-drea, SPINELLO, Angelo, MAGISTRATO,

Alessan-dra. Exploiting cryo-EM structural information and all-atom simulations to decrypt the molecu-lar mechanism of splicing modulators. Journal of Chemical Information and Modeling, 2020, vol. 60, iss. 5, str. 2510-2521. [COBISS.SI-ID 40252421]

19.

BERGANT LOBODA, Kaja, JANEŽIČ, Matej, ŠTAMPAR, Martina, ŽEGURA, Bojana, FILIPIČ, Metka, PERDIH, Andrej. Substituted 4, 5'-bithi-azoles as catalytic inhibitors of human DNA to-poisomerase IIα. Journal of Chemical Information and Modeling, 2020, vol. 60, iss. 7, str. 3662-3678.

[COBISS.SI-ID 18365443]

20.

LEŠNIK, Samo, HODOŠČEK, Milan, PO-DOBNIK, Barbara, KONC, Janez. Loop grafting between similar local environments for Fc-silent antibodies. Journal of Chemical Information and Modeling, 2020, vol. 60, iss. 11, str. 5475-5486.

[COBISS.SI-ID 16163331]

21.

THALER, S., PRAPROTNIK, Matej, ZAVADLAV, Julija. Back-mapping augmented adaptive resolu-tion simularesolu-tion. The Journal of Chemical Physics, 2020, vol. 153, iss. 16, str. 164118-1-164118-9.

[COBISS.SI-ID 35252483]

22.

PAPAEMMANOUIL, Christina, CHATZIAT-HANASIADOU, Maria V., CHATZIGIANNIS, Christos M., CHONTZOPOULOU, Eleni, MAVROMOUSTA-KOS, Thomas Michael, GOLIČ GRDADOLNIK, Si-mona, TZAKOS, Andreas G. Unveiling the intera-ction profile of rosmarinic acid and its bioactive substructures with serum albumin. Journal of En-zyme Inhibition and Medicinal Chemistry, 2020, vol.

35, iss. 1, str. 786-804. [COBISS.SI-ID 6800922]

23.

KNEZ, Damijan, COLETTIS, Natalia, IACO-VINO, Luca G., SOVA, Matej, PIŠLAR, Anja, KONC, Janez, LEŠNIK, Samo, HIGGS, Josefina, KAMEC-KI, Fabiola, MANGIALAVORI, Irene, DOLŠAK, Ana, ŽAKELJ, Simon, TRONTELJ, Jurij, KOS, Janko, BINDA, Claudia, MARDER MARIEL, Nora, GOBEC, Stanislav. Stereoselective activity of 1-propargyl--4-styrylpiperidine-like analogues that can discri-minate between monoamine oxidase isoforms A and B. Journal of Medicinal Chemistry, 2020, vol.

63, iss. 3, str. 1361-1387. [COBISS.SI-ID 4872561]

24.

KUMP, Karson J., MIAO, Lei, MADY, Ahmed S.A., ANSARI, Nurul H., SHRESTHA, Uttar K., YANG, Yuting, PAL, Mohan, LIAO, Chenzhong, PERDIH, Andrej, ABULWERDI, Fardokht A., CHINNASWAMY, Krishnapriya, MEAGHER, Jennifer L., CARLSON, Jacob M., KHANNA, May, STUCKEY, Jeanne A., NI-KOLOVSKA-ČOLESKA, Žaneta. Discovery and cha-racterization of 2,5-substituted benzoic acid dual inhibitors of the anti-apoptotic Mcl-1 and Bfl-1 proteins. Journal of Medicinal Chemistry, 2020, vol.

63, iss. 5, str. 2489-2510. [COBISS.SI-ID 6790170]

25.

KOLARIČ, Anja, ANDERLUH, Marko, MI-NOVSKI, Nikola. Two-decades of successful SAR--grounded stories of the novel bacterial topoi-somerase inhibitors (NBTIs). Journal of Medicinal Chemistry, 2020, vol. 63, iss. 11, str. 5664-5674.

[COBISS.SI-ID 4880241]

26.

PRAH, Alja, PURG, Miha, STARE, Jernej, VIA-NELLO, Robert, MAVRI, Janez. How monoamine oxi-dase A decomposes serotonin: an empirical valence bond simulation of the reactive step. The Journal of Physical Chemistry B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 2020, vol. 124, iss.

38, str. 8259-8265. [COBISS.SI-ID 31901699]

27.

SALTALAMACCHIA, Andrea, CASALINO, Lo-renzo, BORIŠEK, Jure, BATISTA, Victor S., RIVAL-TA, Ivan, MAGISTRATO, Alessandra. Decrypting the information exchange pathways across the spliceosome machinery. Journal of the American Chemical Society: JACS, 2020, vol. 142, iss. 18, str.

8403-8411. [COBISS.SI-ID 6812954]

28.

BAJŽELJ, Benjamin, DRGAN, Viktor. Hepa-totoxicity modeling using counter-propagation ar-tificial neural networks: handling an imbalanced classification problem. Molecules, 2020, vol. 25, iss. 3, str. 481-1-481-17. [COBISS.SI-ID 6781466]

29.

HOK, Lucija, MAVRI, Janez, VIANELLO, Ro-bert. The effect of deuteration on the H2 receptor histamine binding profile: a computational insight into modified hydrogen bonding interactions. Mo-lecules, 2020, vol. 25, iss. 24, str. 6017-1-6017-17.

[COBISS.SI-ID 44289539]

30.

FJODOROVA, Natalja Stanislavovna, NOVIČ, Marjana, VENKO, Katja, RASULEV, Bakhtiyor. A comprehensive cheminformatics analysis of stru-ctural features affecting the binding activity of fullerene derivatives. Nanomaterials, 2020, vol. 10, iss. 1, str. 90-1-90-23. [COBISS.SI-ID 6775834]

31.

PREGELJC, Domen, TEODORESCU-PE-RIJOC, Diana, VIANELLO, Robert, UMEK, Nejc, MAVRI, Janez. How important is the use of cocaine and amphetamines in the development of Parkin-son disease? A computational study. Neurotoxicity Research, 2020, vol. 37, iss. 3, str. 724-731. [COBI-SS.SI-ID 6756378]

32.

PRAH, Alja, OGRIN, Peter, MAVRI, Janez, STARE, Jernej. Nuclear quantum effects in en-zymatic reactions: simulation of the kinetic iso-tope effect of phenylethylamine oxidation ca-talyzed by monoamine oxidase A. PCCP. Physical Chemistry Chemical Physics: a Journal of European Chemical Societies, 2020, vol. 22, iss. 13, str. 6838-6847. [COBISS.SI-ID 21912067]

33.

TAN, Pan, HUANG, Juan, MAMONTOV, Eu-gene, SAKAI, Victoria Garcia, MERZEL, Franci, LIU, Zhuo, YE, Yiyang, LIANG, Hong. Decoupling between translation and rotation of water in the proximity of a protein molecule. PCCP. Physical Chemistry Chemical Physics: a Journal of Europe-an Chemical Societies, 2020, vol. 22, iss. 32, str.

18132-18140. [COBISS.SI-ID 24174851]

34.

STARE, Jernej, GRADIŠEK, Anton, SELIGER, Janez. Nuclear quadrupole resonance suppor-ted by periodic quantum calculations: a sensiti-ve tool for precise structural characterization of short hydrogen bonds. PCCP. Physical Chemistry Chemical Physics: a Journal of European Chemical Societies, 2020, vol. 22, iss. 47, str. 27681-27689.

[COBISS.SI-ID 43022851]

35.

ÖNDER, Özgün Can, UTROŠA, Petra, CA-SERMAN, Simon, PODOBNIK, Marjetka, TUŠEK--ŽNIDARIČ, Magda, GRDADOLNIK, Jože, KOVAČIČ, Sebastijan, ŽAGAR, Ema, PAHOVNIK, David. Emu-lsion-templated synthetic polypeptide scaffolds

prepared by ring-opening polymerization of N-car-boxyanhydrides. Polymer Chemistry, 2020, vol. 11, iss. 26, str. 4260-4270. [COBISS.SI-ID 20279811]

36.

KRAMBERGER, Bine, OGRINC, Nives, PO-TOČNIK, Doris, GRDADOLNIK, Jože. The multi-di-sciplinary study of early copper age lamps from Zgornje Radvanje (NE Slovenia). Quaternary inter-national, 2020, vol. 569/570, str. 102-119. [COBISS.

SI-ID 29964803]

37.

DELLE SITE, Luigi, PRAPROTNIK, Matej, BELL, John B., KLEIN, Rupert. Particle-conti-nuum coupling and its scaling regimes: theory and applications. Advanced Theory and Simulati-ons, 2020, vol. 3, iss. 5, str. 1900232-1-1900232-20. [COBISS.SI-ID 6801690]

38.

BASAK, Subhash C., VRAČKO, Marjan.

Parsimony principle and its proper use/ applica-tion in computer-assisted drug design and QSAR.

Current Computer-Aided Drug Design, 2020, vol.

16, iss. 1, str. 1-5. [COBISS.SI-ID 6776602]

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