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Rare Event Kinetics from Adaptive Bias Enhanced Sampling.
Ray D, Ansari N, Rizzi V, Invernizzi M, Parrinello M. Ray D, et al. J Chem Theory Comput. 2022 Nov 8;18(11):6500-6509. doi: 10.1021/acs.jctc.2c00806. Epub 2022 Oct 4. J Chem Theory Comput. 2022. PMID: 36194840
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, …
2,075 results