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...

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Détails bibliographiques
Publié dans:Living J Comput Mol Sci
Auteurs principaux: 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.
Format: Artigo
Langue:Inglês
Publié: 2019
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Article
Accès en ligne: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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