Michal H. Kolář
Michal H. Kolář
University of Chemistry and Technology, Prague, Czech Republic
E-mailová adresa ověřena na: mhko.science - Domovská stránka
Computer modeling of halogen bonds and other σ-hole interactions
MH Kolar, P Hobza
Chemical reviews 116 (9), 5155-5187, 2016
On extension of the current biomolecular empirical force field for the description of halogen bonds
M Kolář, P Hobza
Journal of chemical theory and computation 8 (4), 1325-1333, 2012
The Strength and Directionality of a Halogen Bond is Co-Determined by the Magnitude and Size of the σ-Hole
M Kolář, J Hostaš, P Hobza
Physical Chemistry Chemical Physics, 2014
Modulation of aldose reductase inhibition by halogen bond tuning
J Fanfrlík, M Kolář, M Kamlar, D Hurný, FX Ruiz, A Cousido-Siah, ...
ACS chemical biology 8 (11), 2484-2492, 2013
The semiempirical quantum mechanical scoring function for in silico drug design
M Lepsik, J Rezac, M Kolar, A Pecina, P Hobza, J Fanfrlik
ChemPlusChem 78 (9), 921, 2013
Plugging the explicit σ-holes in molecular docking
M Kolář, P Hobza, AK Bronowska
Chemical Communications 49 (10), 981-983, 2013
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches
M Kolar, J Fanfrlik, M Lepˇsik, F Forti, FJ Luque, P Hobza
The Journal of Physical Chemistry B 117 (19), 5950-5962, 2013
The effect of halogen-to-hydrogen bond substitution on human aldose reductase inhibition
J Fanfrlik, FX Ruiz, A Kadlcikova, J Řezáč, A Cousido-Siah, ...
ACS chemical biology 10 (7), 1637-1642, 2015
Accurate Theoretical Determination of the Structure of Aromatic Complexes Is Complicated: The Phenol Dimer and Phenol⊙⊙⊙ Methanol Cases
M Kolář, P Hobza
The Journal of Physical Chemistry A 111 (26), 5851-5854, 2007
On the role of London dispersion forces in biomolecular structure determination
M Kolar, T Kubar, P Hobza
The Journal of Physical Chemistry B 115 (24), 8038-8046, 2011
Sequence-dependent configurational entropy change of DNA upon intercalation
M Kolar, T Kubař, P Hobza
The Journal of Physical Chemistry B 114 (42), 13446-13454, 2010
On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes
M Kolář, K Berka, P Jurečka, P Hobza
ChemPhysChem 11 (11), 2399-2408, 2010
Halogen Bonding in Nucleic Acid Complexes: Miniperspective
MH Kolář, O Tabarrini
Journal of Medicinal Chemistry 60 (21), 8681-8690, 2017
Polar flattening and the strength of halogen bonding
R Sedlak, MH Kolář, P Hobza
Journal of chemical theory and computation 11 (10), 4727-4732, 2015
Characteristics of a σ-Hole and the Nature of a Halogen Bond
MH Kolář, P Deepa, H Ajani, A Pecina, P Hobza
Halogen bonding II, 1-25, 2014
Adsorption of organic electron acceptors on graphene-like molecules: Quantum chemical and molecular mechanical study
S Haldar, M Kolar, R Sedlak, P Hobza
The Journal of Physical Chemistry C 116 (48), 25328-25336, 2012
Statistical analysis of σ-holes: a novel complementary view on halogen bonding
MH Kolář, P Carloni, P Hobza
Physical Chemistry Chemical Physics 16 (36), 19111-19114, 2014
Ligand conformational and solvation/desolvation free energy in protein− ligand complex formation
M Kolar, J Fanfrlik, P Hobza
The Journal of Physical Chemistry B 115 (16), 4718-4724, 2011
Molecular simulations of the ribosome and associated translation factors
LV Bock, MH Kolář, H Grubmüller
Current opinion in structural biology 49, 27-35, 2018
Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy
J Trnka, R Sedlak, M Kolar, P Hobza
The Journal of Physical Chemistry A 117 (20), 4331-4337, 2013
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Články 1–20