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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Bibliografski detalji
Glavni autori: Abdul-Wahid, Badi’, Feng, Haoyun, Rajan, Dinesh, Costaouec, Ronan, Darve, Eric, Thain, Douglas, Izaguirre, Jesús A.
Format: Artigo
Jezik:Inglês
Izdano: American Chemical Society 2014
Online pristup: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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