Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data.
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ABSTRACT:
SUBMITTER: Yin J
PROVIDER: S-EPMC6039243 | biostudies-literature | 2018 Jul
REPOSITORIES: biostudies-literature
Publications
Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data.
Yin Jian J Henriksen Niel M NM Muddana Hari S HS Gilson Michael K MK
Journal of chemical theory and computation 20180622 7
We report a water model, Bind3P (Version 0.1), which was obtained by using sensitivity analysis to readjust the Lennard-Jones parameters of the TIP3P model against experimental binding free energies for six host-guest systems, along with pure liquid properties. Tests of Bind3P against >100 experimental binding free energies and enthalpies for host-guest systems distinct from the training set show a consistent drop in the mean signed error, relative to matched calculations with TIP3P. Importantly ...[more]
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