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Bayesian Model Averaging for Ensemble-Based Estimates of Solvation Free Energies

This paper applies the Bayesian Model Averaging (BMA) statistical ensemble technique to estimate small molecule solvation free energies. There is a wide range of methods available for predicting solvation free energies, ranging from empirical statistical models to ab initio quantum mechanical approa...

詳細記述

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書誌詳細
出版年:J Phys Chem B
主要な著者: Gosink, Luke J., Overall, Christopher C., Reehl, Sarah M., Whitney, Paul D., Mobley, David L., Baker, Nathan A.
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/PMC5398953/
https://ncbi.nlm.nih.gov/pubmed/27966363
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b09198
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