Jan Rezác

Publication Activity (10 Years)

Years Active: 2011-2020
Publications (10 Years): 7

Top Topics

Computational Chemistry

Mass Spectrometry

Scoring Functions

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Kristian Kríz, Jan Rezác
Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design. J. Chem. Inf. Model. 60 (3) (2020)
Jan Rezác
Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods. J. Comput. Chem. 40 (17) (2019)
Kristian Kríz, Jan Rezác
Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7. J. Chem. Inf. Model. 59 (1) (2019)
Ondrej Gutten, Daniel Bím, Jan Rezác, Lubomír Rulísek
Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology. J. Chem. Inf. Model. 58 (1) (2018)
Adam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. J. Chem. Inf. Model. 57 (2) (2017)
Vijay Madhav Miriyala, Jan Rezác
Description of non-covalent interactions in SCC-DFTB methods. J. Comput. Chem. 38 (10) (2017)
Jan Rezác
Cuby: An integrative framework for computational chemistry. J. Comput. Chem. 37 (13) (2016)
Jan Rezác, Kevin E. Riley, Pavel Hobza
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. J. Comput. Chem. 33 (6) (2012)
Petr Dobes, Jindrich Fanfrlík, Jan Rezác, Michal Otyepka, Pavel Hobza
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. J. Comput. Aided Mol. Des. 25 (3) (2011)