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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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Bibliografske podrobnosti
izdano v:Proc Natl Acad Sci U S A
Main Authors: Yu, Tang-Qing, Lu, Jianfeng, Abrams, Cameron F., Vanden-Eijnden, Eric
Format: Artigo
Jezik:Inglês
Izdano: National Academy of Sciences 2016
Teme:
Online dostop: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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