Solvation potentials for macromolecules

Christopher J. Grayce, Kenneth S. Schweizer

Research output: Contribution to journalArticlepeer-review


A solvation potential replaces the problem of the conformation of a molecule in solution with the problem of the conformation of a single molecule in an external field. Practical solvation potentials for macromolecules treated with an interaction-site model must be site-pairwise additive. A key requirement for accuracy of a pairwise additive potential is the inclusion to some degree of the intramolecular screening of the solvent-mediated interactions between sites. We analyze this requirement from a diagrammatic point of view and suggest it explains the accuracy of the "Gaussian-fluctuation" approximate potential relative to the superposition approximation. Our analysis suggests a new approximate potential that we call a "Percus-Yevick-style" solvation potential, the presentation of which is the concrete contribution here. In the following paper this new potential is tested for a model linear nonpolar polymer.

Original languageEnglish (US)
Pages (from-to)6846-6856
Number of pages11
JournalThe Journal of Chemical Physics
Issue number9
StatePublished - 1994

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Solvation potentials for macromolecules'. Together they form a unique fingerprint.

Cite this