doc. RNDr. Jan Řezáč, Ph.D.

jan.rezac@uochb.cas.cz

+420 220 183 542

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Jan Řezáč Group

Computational Chemistry for Drug Design

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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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Personal website

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Latest publications

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 2025: Early View

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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)

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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)

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Extensive targeting of chemical space at the prime side of ketoamide inhibitors of rhomboid proteases by branched substituents empowers their selectivity and potency

K. Bach J. Dohnálek J. Škerlová J. Kuzmík E. Poláchová S. Stanchev P. Majer J. Fanfrlík A. Pecina J. Řezáč M. Lepšík V. Borshchevskiy V. Polovinkin K. Stříšovský

European Journal of Medicinal Chemistry 275: 116606 (2024)

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doc. RNDr. Jan Řezáč, Ph.D.

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Latest publications