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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Główni autorzy: Abdul-Wahid, Badi’, Feng, Haoyun, Rajan, Dinesh, Costaouec, Ronan, Darve, Eric, Thain, Douglas, Izaguirre, Jesús A.
Format: Artigo
Język:Inglês
Wydane: American Chemical Society 2014
Dostęp online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4210180/
https://ncbi.nlm.nih.gov/pubmed/25207854
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci500321g
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