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WESTPA: An interoperable, highly scalable software package for weighted ensemble simulation and analysis
The weighted ensemble (WE) path sampling approach orchestrates an ensemble of parallel calculations with intermittent communication to enhance the sampling of rare events, such as molecular associations or conformational changes in proteins or peptides. Trajectories are replicated and pruned in a wa...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4573570/ https://ncbi.nlm.nih.gov/pubmed/26392815 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5010615 |
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