Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 113, Issue 24, Pages 8206-8209Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp9020799
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Funding
- National Research Council of Canada [50658]
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Implicit solvation models are symmetric with respect to charge inversion. On the other hand, explicit solvent simulations show significant asymmetry in hydration free energies with respect to char-e reversal. It has not been obvious how implicit solvation models can be modified in a general way to address this serious shortcoming. We solve this problem by using the induced surface charge density (ISCD) obtained from a boundary element solution of the Poisson equation to derive a simple customized correction for the Born radius of each atom. This simple correction restores the charge asymmetry and reproduces the hydration free energies from free energy perturbation calculations with a high degree of fidelity. The induced surface charge density profile of an atom essentially provides a measure of the average preferred orientation of a water molecule in the first solvation shell, thereby allowing a proper assignment of the dielectric boundary. We refer to these modified radii as ISCD-corrected Born radii.
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