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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Bibliographic Details
Published in:J Chem Eng Data
Main Authors: Matos, Guilherme Duarte Ramos, Kyu, Daisy Y., Loeffler, Hannes H., Chodera, John D., Shirts, Michael R., Mobley, David L.
Format: Artigo
Language:Inglês
Published: 2017
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Article
Online Access: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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