doc. RNDr. Jan Řezáč, Ph.D.

Profil

I am computational chemist interested mainly in non-covalent interactions. More details about my work can be found at my personal website.

Další zdroje

Všechny publikace

Machine-Learned Extrapolation of Quantum Mechanical Energies in Implicit Solvent from Short to Long Oligopeptides

E. Andris J. M. Kormaník T. Kalvoda J. Řezáč L. Rulíšek

Journal of Chemical Information and Modeling 2026: Early View

Potent Competitive Inhibitors of Ecto-5′-nucleotidase (CD73) based on 6-(Het)aryl-7-deazapurine Ribonucleoside 5′-O-Bisphosphonates

U. Šinkevičiüté M. Šímová R. Staník L. Poštová Slavětínská K. Blažková P. Šácha M. Lepšík J. Řezáč J. Konvalinka T. Ormsby M. Tichý M. Hocek

ACS Pharmacology & Translational Science 9 (1): 191–213 (2026)

Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein–Ligand Scoring Functions with MD-Based Free Energy Calculations

M. Jalaie J. Fanfrlík A. Pecina M. Lepšík J. Řezáč

Journal of Chemical Information and Modeling 65 (15): 8127–8136 (2025)

Benchmark of Approximate Quantum Chemical and Machine Learning Potentials for Biochemical Proton Transfer Reactions

G. M. Arantes J. Řezáč

Journal of Chemical Theory and Computation 21 (14): 7149–7159 (2025)