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Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database
Solvation free energies can now be calculated precisely from molecular simulations, providing a valuable test of the energy functions underlying these simulations. Here, we briefly review “alchemical” approaches for calculating the solvation free energies of small, neutral organic molecules from mol...
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| Publicado no: | J Chem Eng Data |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5648357/ https://ncbi.nlm.nih.gov/pubmed/29056756 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jced.7b00104 |
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