Jan Řezáč

35PUBLICATIONS
59CO-AUTHORS
Theoretical quantum chemistryBioinformatic methods developmentCondensed matter modelling and density functional theoryStatistical mechanics in chemistryChemical thermodynamics and energetics
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Publications (35)

|Apr 02, 2026
Machine-Learned Extrapolation of Quantum Mechanical Energies in Implicit Solvent from Short to Long Oligopeptides.

Erik Andris, Ján Michael Kormaník, Tadeáš Kalvoda

|Jul 19, 2025
Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations.

Mehran Jalaie, Jindřich Fanfrlík, Adam Pecina

|Jan 03, 2025
PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method.

Martin Nováček, Jan Řezáč

|Nov 12, 2024
Heats of formation on the way from B<sub>2</sub>H<sub>6</sub> to B<sub>20</sub>H<sub>16</sub>: thermochemical consequences of multicenter bonding in <i>ab initio</i> and DFT methods.

Jindřich Fanfrlík, Jan Řezáč, Drahomír Hnyk

|May 22, 2024
Working with benchmark datasets in the Cuby framework.

Jan Řezáč, Outi Vilhelmiina Kontkanen, Martin Nováček

|Feb 06, 2024
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes.

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík

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Frequent Collaborators

7 joint publications

Pavel Hobza

6 joint publications

Jindřich Fanfrlík

5 joint publications

Adam Pecina

4 joint publications

Cemal Köprülüoğlu