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Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs

The capabilities of the polarizable force fields for alchemical free energy calculations have been limited by the high computational cost and complexity of the underlying potential energy functions. In this work, we present a GPU based general alchemical free energy simulation platform for polarizab...

詳細記述

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書誌詳細
出版年:J Comput Chem
主要な著者: Harger, Matthew, Li, Daniel, Wang, Zhi, Dalby, Kevin, Lagardère, Louis, Piquemal, Jean-Philip, Ponder, Jay, Ren, Pengyu
フォーマット: Artigo
言語:Inglês
出版事項: 2017
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC5539969/
https://ncbi.nlm.nih.gov/pubmed/28600826
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24853
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