Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.

ABSTRACT: The effects of electronic polarization in biomolecular interactions will differ depending on the local dielectric constant of the environment, such as in solvent, DNA, proteins, and membranes. Here the performance of the AMOEBA polarizable force field is evaluated under nonaqueous conditions by calculating the solvation free energies of small molecules in four common organic solvents. Results are compared with experimental data and equivalent simulations performed with the GAFF pairwise-additive force field. Although AMOEBA results give mean errors close to "chemical accuracy," GAFF performs surprisingly well, with statistically significantly more accurate results than AMOEBA in some solvents. However, for both models, free energies calculated in chloroform show worst agreement to experime

SUBMITTER: Mohamed NA 

PROVIDER: S-EPMC5111595 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature