doc. RNDr. Jan Řezáč, Ph.D.

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

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All publications

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)

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)