Fractional description of free energies of solvation

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
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.