Fractional description of free energies of solvation.
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.
Luque
F J
FJ
Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Spain.
Barril
X
X
Orozco
M
M
D001555:Benzene Derivatives / Q000737:chemistry / Q000378:metabolism; D015195:Drug Design; D066298:In Vitro Techniques; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D011955:Receptors, Drug / Q000737:chemistry / Q000378:metabolism; D012997:Solvents; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D001555:Benzene Derivatives; D004364:Pharmaceutical Preparations; D011955:Receptors, Drug; D012997:Solvents