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Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics
[Image: see text] We present a strategy for carrying out high-precision calculations of binding free energy and binding enthalpy values from molecular dynamics simulations with explicit solvent. The approach is used to calculate the thermodynamic profiles for binding of nine small molecule guests to...
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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: |
American
Chemical Society
2015
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| オンライン・アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4614838/ https://ncbi.nlm.nih.gov/pubmed/26523125 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00405 |
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