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Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit

Replica exchange molecular dynamics is a multicanonical simulation technique commonly used to enhance the sampling of solvated biomolecules on rugged free energy landscapes. While replica exchange is relatively easy to implement, there are many unanswered questions about how to use this technique mo...

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書目詳細資料
發表在:J Phys Chem B
Main Authors: Zhang, Bin W., Dai, Wei, Gallicchio, Emilio, He, Peng, Xia, Junchao, Tan, Zhiqiang, Levy, Ronald M.
格式: Artigo
語言:Inglês
出版: 2016
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC5001888/
https://ncbi.nlm.nih.gov/pubmed/27079355
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b02015
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