Jan Rezác

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2025 J jnl
Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations.
J. Chem. Inf. Model.
Mehran Jalaie, Jindrich Fanfrlík, Adam Pecina, Martin Lepsík, Jan Rezác
2025 J jnl
Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin-Receptor Interface.
J. Chem. Inf. Model.
Yevgen P. Yurenko, Anja Muzdalo, Michaela Cerneková, Adam Pecina, Jan Rezác, Jindrich Fanfrlík, Lenka Záková, Jirí Jirácek, Martin Lepsík
2020 J jnl
Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design.
J. Chem. Inf. Model.
Kristian Kríz, Jan Rezác
2019 J jnl
Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods.
J. Comput. Chem.
Jan Rezác
2019 J jnl
Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7.
J. Chem. Inf. Model.
Kristian Kríz, Jan Rezác
2018 J jnl
Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
J. Chem. Inf. Model.
Ondrej Gutten, Daniel Bím, Jan Rezác, Lubomír Rulísek
2017 J jnl
Description of non-covalent interactions in SCC-DFTB methods.
J. Comput. Chem.
Vijay Madhav Miriyala, Jan Rezác
2017 J jnl
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.
J. Chem. Inf. Model.
Adam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza
2016 J jnl
Cuby: An integrative framework for computational chemistry.
J. Comput. Chem.
Jan Rezác
2012 J jnl
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes.
J. Comput. Chem.
Jan Rezác, Kevin E. Riley, Pavel Hobza
2011 J jnl
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.
J. Comput. Aided Mol. Des.
Petr Dobes, Jindrich Fanfrlík, Jan Rezác, Michal Otyepka, Pavel Hobza