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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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Dades bibliogràfiques
Publicat a:Annu Rev Biophys
Autors principals: Zuckerman, Daniel M., Chong, Lillian T.
Format: Artigo
Idioma:Inglês
Publicat: 2017
Matèries:
Accés en línia: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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