84 citations · 202 across the 5 of their papers we have counts for
Showing 2023Show all
2 papers · 1 filter
physics.chem-ph2023★ 1 cited
Data Driven Classification of Ligand Unbinding Pathways
Dhiman Ray, Michele Parrinello
Studying the pathways of ligand-receptor binding is essential to understand the mechanism of target recognition by small molecules. The binding free energy and kinetics of protein-…
physics.chem-ph2023★ 57 cited
Deep Learning Collective Variables from Transition Path Ensemble
Dhiman Ray, Enrico Trizio, Michele Parrinello
The study of the rare transitions that take place between long lived metastable states is a major challenge in molecular dynamics simulations. Many of the methods suggested to addr…