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Fractional description of free energies of solvation

Posted June 8th, 2010 by pschmidtke
TitleFractional description of free energies of solvation
Publication TypeJournal Article
Year of Publication1999
AuthorsLuque, FJ, Barril X, Orozco M
JournalJournal of computer-aided molecular design
Volume13
Issue2
Pagination139 - 152
Date Published1999/03//
KeywordsBenzene Derivatives/chemistry/metabolism; Drug Design; Models, Drug/chemistry/metabolism; Solvents; Structure-Activity Relationship; Thermodynamics, Molecular; Pharmaceutical Preparations/chemistry/metabolism; Receptors
AbstractA 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.