Pairwise solute descreening of solute charges from a dielectric medium

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Abstract

We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within the generalized Born approximation. The method was tested on a set of 139 molecules containing H, C, O, and N. The complexity of the descreening calculation is greatly simplified by the pairwise approximation; nevertheless, using the pairwise descreening method to parameterize a new version of a previous generalized Born solvation model, we found that the rms error relative to experiment increased by only 0.2 kcal/mol.

Original languageEnglish (US)
Pages (from-to)122-129
Number of pages8
JournalChemical Physics Letters
Volume246
Issue number1-2
DOIs
StatePublished - Nov 17 1995

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