Search results
- 1.0482693 - ÚOCHB 2018 RIV US eng J - Journal Article
Kolář, Michal H. - Tabarrini, O.
Halogen Bonding in Nucleic Acid Complexes.
Journal of Medicinal Chemistry. Roč. 60, č. 21 (2017), s. 8681-8690. ISSN 0022-2623. E-ISSN 1520-4804
Institutional support: RVO:61388963
Keywords : aldose reductase inhibition * minor groove binders * medicinal chemistry
OECD category: Physical chemistry
Impact factor: 6.253, year: 2017
Permanent Link: http://hdl.handle.net/11104/0278100 - 2.0475019 - ÚOCHB 2018 RIV US eng J - Journal Article
Kolář, Michal H. - Kubař, T.
Reaction Path Averaging: Characterizing the Structural Response of the DNA Double Helix to Electron Transfer.
Journal of Physical Chemistry B. Roč. 121, č. 7 (2017), s. 1520-1532. ISSN 1520-6106. E-ISSN 1520-5207
Institutional support: RVO:61388963
Keywords : excited-state dynamics * excitation energy transfer * solvation dynamics
OECD category: Physical chemistry
Impact factor: 3.146, year: 2017
Permanent Link: http://hdl.handle.net/11104/0271902 - 3.0460702 - ÚOCHB 2017 RIV US eng J - Journal Article
Kolář, Michal H. - Hobza, Pavel
Computer Modeling of Halogen Bonds and Other sigma-Hole Interactions.
Chemical Reviews. Roč. 116, č. 9 (2016), s. 5155-5187. ISSN 0009-2665. E-ISSN 1520-6890
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * adapted perturbation theory * intermolecular interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 47.928, year: 2016
Permanent Link: http://hdl.handle.net/11104/0260718 - 4.0450828 - ÚOCHB 2016 RIV US eng J - Journal Article
Sedlák, Robert - Kolář, Michal H. - Hobza, Pavel
Polar Flattening and the Strength of Halogen Bonding.
Journal of Chemical Theory and Computation. Roč. 11, č. 10 (2015), s. 4727-4732. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * interaction energies * halogen bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0252369 - 5.0446845 - ÚOCHB 2016 RIV US eng J - Journal Article
Giménez-Dejoz, J. - Kolář, Michal H. - Ruiz, F. X. - Crespo, I. - Cousido-Siah, A. - Podjarny, A. - Barski, O. A. - Fanfrlík, Jindřich - Parés, X. - Farrés, J. - Porté, S.
Substrate Specificity, Inhibitor Selectivity and Structure-Function Relationships of Aldo-Keto Reductase 1B15: A Novel Human Retinaldehyde Reductase.
PLoS ONE. Roč. 10, č. 7 (2015), e0134506/1-e0134506/19. ISSN 1932-6203. E-ISSN 1932-6203
Institutional support: RVO:61388963
Keywords : retinoic acid biosynthesis * site-directed mutagenesis * tumor marker AKR1B15
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.057, year: 2015
http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0134506
Permanent Link: http://hdl.handle.net/11104/0248893 - 6.0446643 - ÚOCHB 2016 RIV US eng J - Journal Article
Fanfrlík, Jindřich - Ruiz, F. X. - Kadlčíková, Aneta - Řezáč, Jan - Cousido-Siah, A. - Mitschler, A. - Haldar, Susanta - Lepšík, Martin - Kolář, Michal H. - Majer, Pavel - Podjarny, A. D. - Hobza, Pavel
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
ACS Chemical Biology. Roč. 10, č. 7 (2015), s. 1637-1642. ISSN 1554-8929. E-ISSN 1554-8937
R&D Projects: GA ČR GBP208/12/G016
Grant - others:GA MŠk(CZ) ED2.1.00/03.0058
Program: ED
Institutional support: RVO:61388963
Keywords : drug desing * sigma-holes * binding
Subject RIV: CE - Biochemistry
Impact factor: 5.090, year: 2015
Permanent Link: http://hdl.handle.net/11104/0248641 - 7.0432259 - ÚOCHB 2015 RIV GB eng J - Journal Article
Kolář, Michal H. - Carloni, P. - Hobza, Pavel
Statistical analysis of sigma-holes: a novel complementary view on halogen bonding.
Physical Chemistry Chemical Physics. Roč. 16, č. 36 (2014), s. 19111-19114. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : cambridge structural database * molecules * recognition
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0236728 - 8.0429491 - ÚOCHB 2015 RIV GB eng J - Journal Article
Kolář, Michal - Hostaš, Jiří - Hobza, Pavel
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole.
Physical Chemistry Chemical Physics. Roč. 16, č. 21 (2014), s. 9987-9996. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : adapted perturbation theory * basis set * noncovalent interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0234609 - 9.0421970 - ÚOCHB 2014 RIV US eng J - Journal Article
Fanfrlík, Jindřich - Kolář, Michal - Kamlar, M. - Hurný, D. - Ruiz, F. X. - Cousido-Siah, A. - Mitschler, A. - Řezáč, Jan - Munusamy, E. - Lepšík, Martin - Matějíček, P. - Veselý, J. - Podjarny, A. - Hobza, Pavel
Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning.
ACS Chemical Biology. Roč. 8, č. 11 (2013), s. 2484-2492. ISSN 1554-8929. E-ISSN 1554-8937
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : force-field * drug design * noncovalent complexes
Subject RIV: CE - Biochemistry
Impact factor: 5.356, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228273 - 10.0397518 - ÚOCHB 2014 RIV DE eng J - Journal Article
Lepšík, Martin - Řezáč, Jan - Kolář, Michal - Pecina, Adam - Hobza, Pavel - Fanfrlík, Jindřich
The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design.
ChemPlusChem. Roč. 78, č. 9 (2013), s. 921-931. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : computational chemistry * drug design * noncovalent interactions * quantum chemistry * semiempirical calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.242, year: 2013
Permanent Link: http://hdl.handle.net/11104/0225132