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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...
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| 出版年: | J Chem Theory Comput |
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| 主要な著者: | , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2015
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| 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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