Kinetics and free energy of ligand dissociation using weighted ensemble milestoning.
Ray D, Gokey T, Mobley DL, Andricioaei I.
Ray D, et al.
J Chem Phys. 2020 Oct 21;153(15):154117. doi: 10.1063/5.0021953.
J Chem Phys. 2020.
PMID: 33092382
We consider the recently developed weighted ensemble milestoning (WEM) scheme [D. Ray and I. Andricioaei, J. Chem. Phys. 152, 234114 (2020)] and test its capability of simulating ligand-receptor dissociation dynamics. ...
We consider the recently developed weighted ensemble milestoning (WEM) scheme [D. Ray and I. Andricioaei, J. Chem. Phys. 152, …