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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4614838/ https://www.ncbi.nlm.nih.gov/pubmed/26523125 http://dx.doi.org/10.1021/acs.jctc.5b00405 |