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Quantum Mechanics / Molecular Mechanics Method combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations

We developed a new multi-resolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is main...

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書目詳細資料
發表在:J Chem Theory Comput
Main Authors: Shen, Lin, Yang, Weitao
格式: Artigo
語言:Inglês
出版: 2016
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC4977206/
https://ncbi.nlm.nih.gov/pubmed/26930454
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01107
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