All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.

ABSTRACT: We present blind predictions submitted to the SAMPL5 challenge on calculating distribution coefficients. The predictions were based on estimating the solvation free energies in water and cyclohexane of the 53 compounds in the challenge. These free energies were computed using alchemical free energy simulations based on a hybrid all-atom/coarse-grained model. The compounds were treated with the general Amber force field, whereas the solvent molecules were treated with the Elba coarse-grained model. Considering the simplicity of the solvent model and that we approximate the distribution coefficient with the partition coefficient of the neutral species, the predictions are of good accuracy. The correlation coefficient, R is 0.64, 82 % of the predictions have the correct sign and the mean abso

SUBMITTER: Genheden S 

PROVIDER: S-EPMC5206257 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature