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Solvation Structure and Thermodynamic Mapping (SSTMap): An open-source, flexible package for the analysis of water in molecular dynamics trajectories

We have developed SSTMap, a software package for mapping structural and thermodynamic water properties in molecular dynamics trajectories. The package introduces automated analysis and mapping of local measures of frustration and enhancement of water structure. The thermodynamic calculations are bas...

詳細記述

保存先:
書誌詳細
出版年:J Chem Theory Comput
主要な著者: Haider, Kamran, Cruz, Anthony, Ramsey, Steven, Gilson, Michael K, Kurtzman, Tom
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/PMC5760325/
https://ncbi.nlm.nih.gov/pubmed/29161510
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00592
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