A Suite of Tutorials for the WESTPA Rare-Events Sampling Software [Article v1.0]

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in generating pathways and rate constants for rare events such as protein folding and protein binding using atomistic molecular dynamics simulations. Here we present five tutorials instructing users in the best practice...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:Living J Comput Mol Sci
Prif Awduron: Bogetti, Anthony T., Mostofian, Barmak, Dickson, Alex, Pratt, AJ, Saglam, Ali S., Harrison, Page O., Adelman, Joshua L., Dudek, Max, Torrillo, Paul A., DeGrave, Alex J., Adhikari, Upendra, Zwier, Matthew C., Zuckerman, Daniel M., Chong, Lillian T.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2019
Pynciau:
Article
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC7213600/
https://ncbi.nlm.nih.gov/pubmed/32395705
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.33011/livecoms.1.2.10607
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