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Investigation of Multipole Electrostatics in Hydration Free Energy Calculations
Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here we present a sy...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3073856/ https://ncbi.nlm.nih.gov/pubmed/20925089 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21681 |
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