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pH-Replica Exchange Molecular Dynamics In Proteins Using A Discrete Protonation Method

Protonation equilibria in biological molecules modulates structure, dynamics and function. A pH-Replica Exchange Molecular Dynamics (pH-REMD) method is described here to improve the coupling between conformational and protonation sampling. Under a Hamiltonian replica exchange setup, conformations ar...

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Main Authors: Dashti, Danial Sabri, Meng, Yilin, Roitberg, Adrian E.
格式: Artigo
語言:Inglês
出版: 2012
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC3839795/
https://ncbi.nlm.nih.gov/pubmed/22694266
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp303385x
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