doc. RNDr. Jan Řezáč, Ph.D.

Profile

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

Other sources

All publications

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 2025: Early View

Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin–Receptor Interface\r\n

Y. Yurenko A. Muždalo M. Černeková A. Pecina J. Řezáč J. Fanfrlík L. Žáková J. Jiráček M. Lepšík

Journal of Chemical Information and Modeling 65 (11): 5690–5705 (2025)

On-Resin Assembly of Macrocyclic Inhibitors of Cryptococcus neoformans May1: A Pathway to Potent Antifungal Agents

R. Kryštůfek V. Verner P. Šácha M. Hadzima F. Trajhan J. Starková E. Tloušťová A. Dvořáková A. Pecina J. Brynda J. Chalupský M. Hájek M. J. Boucher P. Majer J. Řezáč H. D. Madhani C. S. Craik J. Konvalinka

Journal of Medicinal Chemistry 68 (9): 9623–9637 (2025)

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

M. Nováček J. Řezáč

Journal of Chemical Theory and Computation 21 (2): 678–690 (2025)