Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.

ABSTRACT: 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 molecular simulations, and illustrate by applying them to calculate aqueous solvation free energies (hydration free energies). These approaches use a non-physical pathway to compute free energy differences from a simulation or set of simulations and appear to be a particularly robust and general-purpose approach for this task. We also present an update (version 0.5) to our FreeSolv database of experimental and calculated hydration free energies of neutral compounds and provide input files in format

SUBMITTER: Matos GDR 

PROVIDER: S-EPMC5648357 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature