AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble

[Image: see text] A limitation of traditional molecular dynamics (MD) is that reaction rates are difficult to compute. This is due to the rarity of observing transitions between metastable states since high energy barriers trap the system in these states. Recently the weighted ensemble (WE) family o...

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Detalles Bibliográficos
Autores principales: Abdul-Wahid, Badi’, Feng, Haoyun, Rajan, Dinesh, Costaouec, Ronan, Darve, Eric, Thain, Douglas, Izaguirre, Jesús A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4210180/
https://www.ncbi.nlm.nih.gov/pubmed/25207854
http://dx.doi.org/10.1021/ci500321g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4210180/
https://www.ncbi.nlm.nih.gov/pubmed/25207854
http://dx.doi.org/10.1021/ci500321g

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