Tomáš Kubař

Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

Extended-sampling QM/MM simulation of biochemical reactions involving P–N bonds

Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction

Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model

Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein

O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism