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Multiscale implementation of infinite-swap replica exchange molecular dynamics

Replica exchange molecular dynamics (REMD) is a popular method to accelerate conformational sampling of complex molecular systems. The idea is to run several replicas of the system in parallel at different temperatures that are swapped periodically. These swaps are typically attempted every few MD s...

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Détails bibliographiques
Publié dans:Proc Natl Acad Sci U S A
Auteurs principaux: Yu, Tang-Qing, Lu, Jianfeng, Abrams, Cameron F., Vanden-Eijnden, Eric
Format: Artigo
Langue:Inglês
Publié: National Academy of Sciences 2016
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Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5081654/
https://ncbi.nlm.nih.gov/pubmed/27698148
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1605089113
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