Fractional description of free energies of solvation

J Comput Aided Mol Des. 1999 Mar;13(2):139-52. doi: 10.1023/a:1008036526741.

Abstract

A new and rigorous method for the fractional description of solvation and transfer free energies is presented. The method is based on the use of the Miertus-Scrocco-Tomasi self-consistent reaction field method (MST-SCRF), and allows for a rigorous partition of the total solvation free energy into surface elements. The method gives a complete picture of the hydrophobicity/hydrophilicity of molecules. Present results allow us to expect that the method might provide useful information in drug design and molecular modeling studies.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzene Derivatives / chemistry
  • Benzene Derivatives / metabolism
  • Drug Design*
  • In Vitro Techniques
  • Models, Molecular*
  • Pharmaceutical Preparations / chemistry
  • Pharmaceutical Preparations / metabolism
  • Receptors, Drug / chemistry
  • Receptors, Drug / metabolism
  • Solvents
  • Structure-Activity Relationship
  • Thermodynamics

Substances

  • Benzene Derivatives
  • Pharmaceutical Preparations
  • Receptors, Drug
  • Solvents