Jan Řezáč

languages spoken, written or signed: Czech

educated at: Faculty of Science, Charles University

occupation: chemist, university teacher

award received: Otto Wichterle Award

Series

There is nothing here

Create a new serie

Works

There is nothing here

Create a new work

Articles 107

Date

Title

Authors

2022-07-21

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Benjamin Hourahine, Bálint Aradi, Volker Blum, Alexander Buccheri, Cristopher Camacho, Caterina Cevallos, Traian Dumitrica, Sebastian Ehlert, Jan Hermann, Stephan Irle, Jacek Jakowski, Tim Kowalczyk, Reinhard J Maurer, Seung Kyu Min, Izaac Mitchell, Thomas Niehaus, Anders M N Niklasson, Alister J Page, Gabriele Penazzi, Martin Persson, Jan Řezáč, Martin Stoehr
2022-07-02

Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space

Jan Řezáč
2022-07-02

Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions

Jan Řezáč
2021-02-23

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Jan Řezáč
2020-09-17

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

Jan Řezáč
2020-09-28

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

Adam Pecina, Saltuk Eyrilmez, Cemal Köprülüoğlu, Martin Lepšík, Jindrich Fanfrlík, Jan Řezáč, Pavel Hobza
2020-11-12

Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

Jindrich Fanfrlík, Adam Pecina, Jan Řezáč, Martin Lepšík, Menyhárt-Botond Sarosi, Drahomír Hnyk, Pavel Hobza
2020-06-02

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

Adam Pecina, Saltuk Eyrilmez, Cemal Köprülüoğlu, Martin Lepšík, Jindrich Fanfrlík, Jan Řezáč, Pavel Hobza
2020-02-15

Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design

Kristian Kříž, Jan Řezáč
2020-03-09

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Jan Řezáč
2020-03-01

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Benjamin Hourahine, Bálint Aradi, Volker Blum, Franco P Bonafé, Alexander Buccheri, Cristopher Camacho, Caterina Cevallos, Traian Dumitrica, Sebastian Ehlert, Jan Hermann, Stephan Irle, Tim Kowalczyk, Tomáš Kubař, Reinhard J Maurer, Seung Kyu Min, Izaac Mitchell, Thomas Niehaus, Anders M N Niklasson, Alister J Page, Alessandro Pecchia, Gabriele Penazzi, Martin Persson, Jan Řezáč, Cristián Gabriel Sánchez, Martin Stoehr
2019-09-11

Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys

Saltuk Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza
2019-01-04

Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7

Kristian Kříž, Jan Řezáč
2019-10-23

Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys

Saltuk Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza
2019-04-03

Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods

Jan Řezáč
2018-01-08

Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.

Adam Pecina, Saltuk Eyrilmez, Jan Řezáč, Martin Lepšík, Pavlína Řezáčová, Václav Veverka, Jindrich Fanfrlík, Pavel Hobza
2018-03-02

Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set

Jan Řezáč, Daniel Bím, Ondrej Gutten, Lubomír Rulíšek
2018-08-30

Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic

Nicolas Le Poul, Benoit Colasson, Grégory Thiabaud, Dany Jeanne Dit Fouque, Claudio Iacobucci, Antony Memboeuf, Jan Řezáč, Thierry Prangé, Aurélien de la Lande, Olivia Reinaud, Yves Le Mest, Bénédicte Douziech
2018-08-22

Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory

Jan Řezáč, Gregory Beran
2018-03-02

Testing Semiempirical Quantum Mechanical Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules

Vijay Madhav Miriyala, Jan Řezáč
2018-12-03

Correction to "Testing Semiempirical QM Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules"

Jan Řezáč
2017-08-21

Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes

Maurizio Becucci, Federico Mazzoni, Giangaetano Pietraperzia, Jan Řezáč, Dana Nachtigallová, Pavel Hobza
2017-03-22

Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory

Robert Sedlak, Jan Řezáč
2017-12-18

Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology

Jan Řezáč, Daniel Bím, Lubomír Rulíšek
2017-09-26

Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3.

Jan Řezáč
2017-01-17

Description of non-covalent interactions in SCC-DFTB methods.

Jan Řezáč
2017-01-17

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses

Jan Řezáč, Adam Pecina, Jindrich Fanfrlík, Rene Meier, Martin Lepšík, Pavel Hobza
2017-07-17

Accurate DFT-D3 Calculations in a Small Basis Set.

Jan Řezáč, Jiří Hostaš
2017-10-30

Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes

Jan Řezáč, Jindrich Fanfrlík, Petr Svec, Mariusz Michalczyk, Pavel Hobza, Zdeňka Růžičková, Wiktor Zierkiewicz
2017-07-01

B-Hπ: a nonclassical hydrogen bond or dispersion contact?

Jan Řezáč, Jindrich Fanfrlík, Adam Pecina, Martin Lepšík, Pavel Hobza
2017-07-27

Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking

Haresh Ajani, Adam Pecina, Saltuk Eyrilmez, Jindrich Fanfrlík, Jan Řezáč, Martin Lepšík, Pavel Hobza
2016-01-27

Efficient Covalent Bond Formation in Gas-Phase Peptide-Peptide Ion Complexes with the Photoleucine Stapler

Jan Řezáč, Prokopis C. Andrikopoulos

Human - wd:Q42865474

Welcome to Inventaire

the library of your friends and communities

learn more