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Binding Enthalpy Calculations for a Neutral Host-Guest Pair Yield Widely Divergent Salt Effects across Water Models

[Image: see text] Dissolved salts are a part of the physiological milieu and can significantly influence the kinetics and thermodynamics of varied biomolecular processes, such as binding and catalysis, so it is important for molecular simulations to reliably describe their effects. The present study...

詳細記述

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書誌詳細
出版年:J Chem Theory Comput
主要な著者: Gao, Kaifu, Yin, Jian, Henriksen, Niel M., Fenley, Andrew T., Gilson, Michael K.
フォーマット: Artigo
言語:Inglês
出版事項: 2015
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC4668924/
https://ncbi.nlm.nih.gov/pubmed/26574247
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00676
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