Jan Řezáč (J Řezáč)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 31

Top Topics

Density Functional Theory

Electron Transfer

Polycyclic Aromatic Hydrocarbons

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Journal of chemical information and modeling

Chemphyschem : a European journal of chemical physics and physical chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes. Nature communications 15 (1) (2024)
Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes. Nature communications 15 (1) (2024)
Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes. Nature communications 15 (1) (2024)
Jan Řezáč, James J P Stewart
How well do semiempirical QM methods describe the structure of proteins? The Journal of chemical physics 158 (4) (2023)
Chandler Greenwell, Jan Řezáč, Gregory J O Beran
Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: a path toward chemical accuracy. Physical chemistry chemical physics : PCCP 24 (6) (2022)
Jan Řezáč
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space. Physical chemistry chemical physics : PCCP 24 (24) (2022)
Kristian Kříž, Jan Řezáč
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions. Physical chemistry chemical physics : PCCP 24 (24) (2022)
Kristian Kříž, Martin Nováček, Jan Řezáč
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts. Journal of chemical theory and computation 17 (3) (2021)
Kristian Kříž, Jan Řezáč
Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design. Journal of chemical information and modeling 60 (3) (2020)
Adam Pecina, Saltuk M Eyrilmez, Cemal Köprülüoğlu, Vijay Madhav Miriyala, Martin Lepsik, Jindřich Fanfrlík, Jan Řezáč, Pavel Hobza
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. ChemPlusChem 85 (11) (2020)
Adam Pecina, Saltuk M Eyrilmez, Cemal Köprülüoğlu, Vijay Madhav Miriyala, Martin Lepsik, Jindřich Fanfrlík, Jan Řezáč, Pavel Hobza
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. ChemPlusChem 85 (11) (2020)
Jan Řezáč
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space. Journal of chemical theory and computation 16 (10) (2020)
Jindřich Fanfrlík, Adam Pecina, Jan Řezáč, Martin Lepsik, Menyhárt-Botond Sárosi, Drahomír Hnyk, Pavel Hobza
Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (23) (2020)
Jan Řezáč
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding. Journal of chemical theory and computation 16 (4) (2020)
Saltuk M Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (21) (2019)
Jan Řezáč
Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods. Journal of computational chemistry 40 (17) (2019)
Kristian Kříž, Jan Řezáč
Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7. Journal of chemical information and modeling 59 (1) (2019)
Saltuk M Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (21) (2019)
Jan Řezáč, Daniel Bím, Ondrej Gutten, Lubomír Rulíšek
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set. Journal of chemical theory and computation 14 (3) (2018)
Jan Řezáč, Aurélien de la Lande
On the role of charge transfer in halogen bonding. Physical chemistry chemical physics : PCCP 19 (1) (2018)
V M Miriyala, Jan Řezáč
Correction to "Testing Semiempirical QM Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules". The journal of physical chemistry. A 122 (49) (2018)
Nicolas le Poul, Benoit Colasson, Gregory D Thiabaud, Dany Jeanne Dit Fouque, Claudio Iacobucci, Antony Memboeuf, Bénédicte Douziech, Jan Řezáč, Thierry Prangé, Aurélien de la Lande, Olivia Reinaud, Yves Le Mest
Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic. Chemical science 9 (43) (2018)
Maurizio Becucci, Federico Mazzoni, Giangaetano Pietraperzia, Jan Řezáč, Dana Natchigallová, Pavel Hobza
Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes. Physical chemistry chemical physics : PCCP 19 (34) (2018)
Vijay Madhav Miriyala, Jan Řezáč
Testing Semiempirical Quantum Mechanical Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules. The journal of physical chemistry. A 122 (10) (2018)
Jan Řezáč, Chandler Greenwell, Gregory J O Beran
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory. Journal of chemical theory and computation 14 (9) (2018)
Robert Sedlak, Jan Řezáč
Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory. Journal of chemical theory and computation 13 (4) (2017)
Ondrej Gutten, Daniel Bím, Jan Řezáč, Lubomír Rulíšek
Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology. Journal of chemical information and modeling 58 (1) (2017)
Jiří Hostaš, Jan Řezáč
Accurate DFT-D3 Calculations in a Small Basis Set. Journal of chemical theory and computation 13 (8) (2017)
Jan Řezáč
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3. Journal of chemical theory and computation 13 (10) (2017)
Vijay Madhav Miriyala, Jan Řezáč
Description of non-covalent interactions in SCC-DFTB methods. Journal of computational chemistry 38 (10) (2017)
Adam Pecina, Susanta Haldar, Jindřich Fanfrlík, René Meier, Jan Řezáč, Martin Lepšík, Pavel Hobza
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. Journal of chemical information and modeling 57 (2) (2017)