CS
doc. RNDr. Jan Řezáč, Ph.D.

doc. RNDr. Jan Řezáč, Ph.D.

mail jan.rezacinvalid-email-name@invalid-email-domainuochb.cas.cz
phone +420 220 183 542
Group leader
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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Latest publications

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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Working with benchmark datasets in the Cuby framework
J. Řezáč O. V. Kontkanen M. Nováček
Journal of Chemical Physics 160: 202501 (2024)
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