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

doc. RNDr. Jan Řezáč, Ph.D.
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Další zdroje
Nejnovější publikace
Benchmark of Approximate Quantum Chemical and Machine Learning Potentials for Biochemical Proton Transfer Reactions
Journal of Chemical Theory and Computation 2025: Early View
Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin–Receptor Interface\r\n
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
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
Journal of Chemical Theory and Computation 21 (2): 678–690 (2025)