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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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| Publié dans: | Proc Natl Acad Sci U S A |
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| Auteurs principaux: | , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
National Academy of Sciences
2016
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| Sujets: | |
| 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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