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ABSTRACT:
SUBMITTER: Genheden S
PROVIDER: S-EPMC5206257 | biostudies-literature | 2016 Nov
REPOSITORIES: biostudies-literature
Genheden Samuel S Essex Jonathan W JW
Journal of computer-aided molecular design 20160726 11
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 mode ...[more]