doc. RNDr. Jan Řezáč, Ph.D.

jan.rezac@uochb.cas.cz

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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

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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SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

A. Pecina J. Fanfrlík M. Lepšík J. Řezáč

Nature Communications 15: 1127 (2024)

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Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory

G. J. O. Beran C. Greenwell C. Cook J. Řezáč