| 1 |
Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes
Pecina A, Lepsik M, Hnyk D, Hobza P, Fanfrlik J
Journal of Physical Chemistry A, 119(8), 1388, 2015 |
| 2 |
Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches
Kolar M, Fanfrlik J, Lepsik M, Forti F, Luque FJ, Hobza P
Journal of Physical Chemistry B, 117(19), 5950, 2013 |
| 3 |
Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone Inhibitors
Fanfrlik J, Brahmkshatriya PS, Rezac J, Jilkova A, Horn M, Mares M, Hobza P, Lepsik M
Journal of Physical Chemistry B, 117(48), 14973, 2013 |
| 4 |
QM/MM Calculations Reveal the Different Nature of the Interaction of Two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II
Pecina A, Lepsik M, Rezac J, Brynda J, Mader P, Rezacova P, Hobza P, Fanfrlik J
Journal of Physical Chemistry B, 117(50), 16096, 2013 |
| 5 |
Thiocyanation of closo-Dodecaborate B12H122-. A Novel Synthetic Route and Theoretical Elucidation of the Reaction Mechanism
Lepsik M, Srnec M, Plesek J, Budesinsky M, Klepetarova B, Hnyk D, Gruner B, Rulisek L
Inorganic Chemistry, 49(11), 5040, 2010 |
| 6 |
Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components
Sedlak R, Fanfrlik J, Hnyk D, Hobza P, Lepsik M
Journal of Physical Chemistry A, 114(42), 11304, 2010 |
| 7 |
Interpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane Complex
Fanfrlik J, Brynda J, Rezac J, Hobza P, Lepsik M
Journal of Physical Chemistry B, 112(47), 15094, 2008 |
| 8 |
Binding of calcium and other metal ions to the EF-Hand loops of calmodulin studied by quantum chemical calculations and molecular dynamics simulations
Lepsik M, Field MJ
Journal of Physical Chemistry B, 111(33), 10012, 2007 |
