Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.

ABSTRACT: In this work, we have combined the polarizable force field based on the classical Drude oscillator with a continuum Poisson-Boltzmann/solvent-accessible surface area (PB/SASA) model. In practice, the positions of the Drude particles experiencing the solvent reaction field arising from the fixed charges and induced polarization of the solute must be optimized in a self-consistent manner. Here, we parameterized the model to reproduce experimental solvation free energies of a set of small molecules. The model reproduces well-experimental solvation free energies of 70 molecules, yielding a root mean square difference of 0.8 kcal/mol versus 2.5 kcal/mol for the CHARMM36 additive force field. The polarization work associated with the solute transfer from the gas-phase to the polar solvent, a ter

SUBMITTER: Aleksandrov A 

PROVIDER: S-EPMC6108925 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature