Rapid prediction of solvation free energy. 2. The first-shell hydration (FiSH) continuum model

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DOIResolve DOI: http://doi.org/10.1021/ct9006037
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Journal titleJournal of chemical theory and computation
Pages16221637; # of pages: 16
AbstractLocal ordering of water in the first hydration shell around a solute is different from isotropic bulk water. This leads to effects that are captured by explicit solvation models and missed by continuum solvation models which replace the explicit waters with a continuous medium. In this paper, we introduce the First-Shell Hydration (FiSH) model as a first attempt to introduce first-shell effects within a continuum solvation framework. One such effect is charge asymmetry, which is captured by a modified electrostatic term within the FiSH model by introducing a nonlinear correction of atomic Born radii based on the induced surface charge density. A hybrid van der Waals formulation consisting of two continuum zones has been implemented. A shell of water restricted to and uniformly distributed over the solvent-accessible surface (SAS) represents the first solvation shell. A second region starting one solvent diameter away from the SAS is treated as bulk water with a uniform density function. Both the electrostatic and van der Waals terms of the FiSH model have been calibrated against linear interaction energy (LIE) data from molecular dynamics simulations. Extensive testing of the FiSH model was carried out on large hydration data sets including both simple compounds and drug-like molecules. The FiSH model accurately reproduces contributing terms, absolute predictions relative to experimental hydration free energies, and functional class trends of LIE MD simulations. Overall, the implementation of the FiSH model achieves a very acceptable performance and transferability improving over previously developed solvation models, while being complemented by a sound physical foundation.
Publication date
AffiliationNational Research Council Canada (NRC-CNRC); NRC Biotechnology Research Institute
Peer reviewedYes
NRC number50689
NPARC number16512454
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Record identifier4cc4b8ee-f681-473a-b911-11988df5d7cb
Record created2010-12-14
Record modified2016-05-09
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