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A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
[Image: see text] We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict the hydration free energy (HFE) of a set of 504 organic molecules. To achieve this, a single unique consta...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2014
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| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3953892/ https://ncbi.nlm.nih.gov/pubmed/24634616 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct4009359 |
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