A Multilayered Approach to Approximating Solute Polarization

Richard I. Maurer, Christopher A. Reynolds

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A hybrid multilayered "ONIOM"-type approach to solvation is presented in which the basic free energy of hydration is taken from the Poisson Boltzmann method and the contribution to the solute polarization is taken from a quantum mechanical implementation of the Born method. The method has been tested on the 52 neutral molecules used in the AM1-SM2 parameterization, and the polarized continuum method is taken as the standard by which the results are assessed. Regression analysis shows that the method gives a small improvement over the standard Poisson Boltzmann method or a dramatic improvement over the Born method. The system presented here represents one of the more straightforward applications of the multilayered approach to solvation, but other more sophisticated approaches are discussed.

Original languageEnglish
Pages (from-to)627-631
Number of pages5
JournalJournal of Computational Chemistry
Volume25
Issue number5
DOIs
Publication statusPublished - 15 Apr 2004
Externally publishedYes

Keywords

  • Free energy of hydration
  • Hybrid
  • Poisson Boltzmann
  • Quantum mechanics
  • Solute polarization

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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