FreeSolv: a database of experimental and calculated hydration free energies, with input files.

ABSTRACT: This work provides a curated database of experimental and calculated hydration free energies for small neutral molecules in water, along with molecular structures, input files, references, and annotations. We call this the Free Solvation Database, or FreeSolv. Experimental values were taken from prior literature and will continue to be curated, with updated experimental references and data added as they become available. Calculated values are based on alchemical free energy calculations using molecular dynamics simulations. These used the GAFF small molecule force field in TIP3P water with AM1-BCC charges. Values were calculated with the GROMACS simulation package, with full details given in references cited within the database itself. This database builds in part on a previous, 504-molecu

SUBMITTER: Mobley DL 

PROVIDER: S-EPMC4113415 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature