Surveying implicit solvent models for estimating small molecule absolute hydration free energies.

ABSTRACT: Implicit solvent models are powerful tools in accounting for the aqueous environment at a fraction of the computational expense of explicit solvent representations. Here, we compare the ability of common implicit solvent models (TC, OBC, OBC2, GBMV, GBMV2, GBSW, GBSW/MS, GBSW/MS2 and FACTS) to reproduce experimental absolute hydration free energies for a series of 499 small neutral molecules that are modeled using AMBER/GAFF parameters and AM1-BCC charges. Given optimized surface tension coefficients for scaling the surface area term in the nonpolar contribution, most implicit solvent models demonstrate reasonable agreement with extensive explicit solvent simulations (average difference 1.0-1.7 kcal/mol and R(2)=0.81-0.91) and with experimental hydration free energies (average unsigned err

SUBMITTER: Knight JL 

PROVIDER: S-EPMC3142295 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature