3 papers
physics.chem-ph2025
Bayesian learning for accurate and robust biomolecular force fields
Vojtech Kostal, Brennon L. Shanks, Pavel Jungwirth +1
Molecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models…
physics.chem-ph2023
Non-Aqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations
Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simu…
physics.chem-ph2021
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modelling the Transition from an Unbound Resonance to a Bound Species
Vojtech Kostal, Krystof Brezina, Ondrej Marsalek +1
The benzene radical anion, well-known in organic chemistry as the first intermediate in the Birch reduction of benzene in liquid ammonia, exhibits intriguing properties from the po…