2 papers
physics.chem-ph2020
Kinetics and Free Energy of Ligand Dissociation Using Weighted Ensemble Milestoning
Dhiman Ray, Trevor Gokey, David L. Mobley +1
We consider the recently developed weighted ensemble milestoning (WEM) scheme [J. Chem. Phys. 152, 234114 (2020)], and test its capability of simulating ligand-receptor dissociatio…
cond-mat.stat-mech2019
Weighted Ensemble Milestoning (WEM): A Combined Approach for Rare Event Simulations
Dhiman Ray, Ioan Andricioaei
To directly simulate rare events using atomistic molecular dynamics is a significant challenge in computational biophysics. Well-established enhanced-sampling techniques do exist t…