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Small Molecule Hydration Energy and Entropy from 3D-RISM
Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of sm...
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| Publicado no: | J Phys Condens Matter |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5118872/ https://ncbi.nlm.nih.gov/pubmed/27367817 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1088/0953-8984/28/34/344002 |
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