Pairwise solute descreening of solute charges from a dielectric medium

Research output: Contribution to journalArticlepeer-review

581 Scopus citations


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
Issue number1-2
StatePublished - Nov 17 1995

Bibliographical note

Funding Information:
The authorsa re gratefult o Candee C. Chambers for assistancew ith the calculationsT. his work was supportedin part by the National Science Foundation.


Dive into the research topics of 'Pairwise solute descreening of solute charges from a dielectric medium'. Together they form a unique fingerprint.

Cite this