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Items: 1 to 20 of 30

1.

Nucleic Bases Alkylation with Acrylonitrile and Cyanoethylene Oxide: A Computational Study.

Gladovic M, Spaninger E, Bren U.

Chem Res Toxicol. 2018 Feb 19;31(2):97-104. doi: 10.1021/acs.chemrestox.7b00268. Epub 2018 Jan 12.

PMID:
29272121
2.

BoBER: web interface to the base of bioisosterically exchangeable replacements.

Lešnik S, Škrlj B, Eržen N, Bren U, Gobec S, Konc J, Janežič D.

J Cheminform. 2017 Dec 12;9(1):62. doi: 10.1186/s13321-017-0251-x.

3.

Microwave irradiation affects ion pairing in aqueous solutions of alkali halide salts.

Mohorič T, Bren U.

J Chem Phys. 2017 Jan 28;146(4):044504. doi: 10.1063/1.4974759.

PMID:
28147548
4.

Uniform Free-Energy Profiles of the P-O Bond Formation and Cleavage Reactions Catalyzed by DNA Polymerases β and λ.

Klvaňa M, Bren U, Florián J.

J Phys Chem B. 2016 Dec 29;120(51):13017-13030. doi: 10.1021/acs.jpcb.6b08581. Epub 2016 Dec 19.

5.

Polyphenols: Extraction Methods, Antioxidative Action, Bioavailability and Anticarcinogenic Effects.

Brglez Mojzer E, Knez Hrnčič M, Škerget M, Knez Ž, Bren U.

Molecules. 2016 Jul 11;21(7). pii: E901. doi: 10.3390/molecules21070901. Review.

6.

Role of magnesium ions in the reaction mechanism at the interface between Tm1631 protein and its DNA ligand.

Ogrizek M, Konc J, Bren U, Hodošček M, Janežič D.

Chem Cent J. 2016 Jul 8;10:41. doi: 10.1186/s13065-016-0188-6. eCollection 2016.

7.

Fast rotational motion of water molecules increases ordering of hydrophobes in solutions and may cause hydrophobic chains to collapse.

Mohorič T, Bren U, Vlachy V.

J Chem Phys. 2015 Dec 28;143(24):244510. doi: 10.1063/1.4939085.

PMID:
26723695
8.
9.

Reaction of pyranose dehydrogenase from Agaricus meleagris with its carbohydrate substrates.

Graf MM, Sucharitakul J, Bren U, Chu DB, Koellensperger G, Hann S, Furtmüller PG, Obinger C, Peterbauer CK, Oostenbrink C, Chaiyen P, Haltrich D.

FEBS J. 2015 Nov;282(21):4218-41. doi: 10.1111/febs.13417. Epub 2015 Sep 11.

10.

Carcinogenesis of urethane: simulation versus experiment.

Lajovic A, Nagy LD, Guengerich FP, Bren U.

Chem Res Toxicol. 2015 Apr 20;28(4):691-701. doi: 10.1021/tx500459t. Epub 2015 Feb 16.

11.

Pyranose dehydrogenase ligand promiscuity: a generalized approach to simulate monosaccharide solvation, binding, and product formation.

Graf MM, Zhixiong L, Bren U, Haltrich D, van Gunsteren WF, Oostenbrink C.

PLoS Comput Biol. 2014 Dec 11;10(12):e1003995. doi: 10.1371/journal.pcbi.1003995. eCollection 2014 Dec.

12.

Cooperative binding of aflatoxin B1 by cytochrome P450 3A4: a computational study.

Bren U, Fuchs JE, Oostenbrink C.

Chem Res Toxicol. 2014 Dec 15;27(12):2136-47. doi: 10.1021/tx5004062. Epub 2014 Nov 26.

PMID:
25398138
13.

Drugs against avian influenza a virus: design of novel sulfonate inhibitors of neuraminidase N1.

Udommaneethanakit T, Rungrotmongkol T, Frecer V, Seneci P, Miertus S, Bren U.

Curr Pharm Des. 2014;20(21):3478-87.

PMID:
24001233
14.

Molecular dynamics simulations give insight into D-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase.

Graf MM, Bren U, Haltrich D, Oostenbrink C.

J Comput Aided Mol Des. 2013 Apr;27(4):295-304. doi: 10.1007/s10822-013-9645-7. Epub 2013 Apr 17.

15.

Individual degrees of freedom and the solvation properties of water.

Bren U, Janežič D.

J Chem Phys. 2012 Jul 14;137(2):024108. doi: 10.1063/1.4732514.

PMID:
22803529
16.

Cytochrome P450 3A4 inhibition by ketoconazole: tackling the problem of ligand cooperativity using molecular dynamics simulations and free-energy calculations.

Bren U, Oostenbrink C.

J Chem Inf Model. 2012 Jun 25;52(6):1573-82. doi: 10.1021/ci300118x. Epub 2012 Jun 4.

PMID:
22587011
17.

Microwave catalysis revisited: an analytical solution.

Bren M, Janezic D, Bren U.

J Phys Chem A. 2010 Apr 1;114(12):4197-202. doi: 10.1021/jp100374x.

PMID:
20192257
18.

DNA duplex stability: the role of preorganized electrostatics.

Bren U, Lah J, Bren M, Martínek V, Florián J.

J Phys Chem B. 2010 Mar 4;114(8):2876-85. doi: 10.1021/jp9064246.

19.

Dynamic behavior of avian influenza A virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues.

Udommaneethanakit T, Rungrotmongkol T, Bren U, Frecer V, Stanislav M.

J Chem Inf Model. 2009 Oct;49(10):2323-32. doi: 10.1021/ci900277r.

PMID:
19780597
20.

Steric and electrostatic effects at the C2 atom substituent influence replication and miscoding of the DNA deamination product deoxyxanthosine and analogs by DNA polymerases.

Zhang H, Bren U, Kozekov ID, Rizzo CJ, Stec DF, Guengerich FP.

J Mol Biol. 2009 Sep 18;392(2):251-69. doi: 10.1016/j.jmb.2009.07.019. Epub 2009 Jul 14.

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