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Weighted Ensemble Simulation: Review of Methodology, Applications, and Software

The weighted ensemble (WE) methodology orchestrates quasi-independent parallel simulations run with intermittent communication that can enhance sampling of rare events such as protein conformational changes, folding, and binding. The WE strategy can achieve superlinear scaling—the unbiased estimatio...

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Dettagli Bibliografici
Pubblicato in:Annu Rev Biophys
Autori principali: Zuckerman, Daniel M., Chong, Lillian T.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5896317/
https://ncbi.nlm.nih.gov/pubmed/28301772
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1146/annurev-biophys-070816-033834
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