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physics.chem-ph2023★ 8 cited
Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation
Eric Beyerle, Pratyush Tiwary
Ligand unbinding is mediated by the free energy change, which has intertwined contributions from both energy and entropy. It is important but not easy to quantify their individual…
physics.chem-ph2022
Quantifying Energetic and Entropic Pathways in Molecular Systems
E. R. Beyerle, Shams Mehdi, Pratyush Tiwary
When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good…