Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
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ABSTRACT:
SUBMITTER: Brini E
PROVIDER: S-EPMC5261860 | biostudies-literature | 2016 Nov
REPOSITORIES: biostudies-literature
Publications
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
Brini Emiliano E Paranahewage S Shanaka SS Fennell Christopher J CJ Dill Ken A KA
Journal of computer-aided molecular design 20160908 11
We describe here some tests we made in the SAMPL5 communal event of 'Semi-Explicit Assembly' (SEA), a recent method for computing solvation free energies. We combined the prospective tests of SAMPL5 with followup retrospective calculations, to improve two technical aspects of the field variant of SEA. First, SEA uses an approximate analytical surface around the solute on which a water potential is computed. We have improved and simplified the mathematical model of that surface. Second, some of t ...[more]
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