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

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

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

Journal of Chemical Information and Modeling 2025: Early View

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)

Heats of formation on the way from B₂H₆ to B₂₀H₁₆: thermochemical consequences of multicenter bonding in ab initio and DFT methods

J. Fanfrlík J. Řezáč D. Hnyk J. Holub

Dalton Transactions 54 (1): 239–246 (2025)