ISSN:
1573-4951
Keywords:
continuum models
;
hydrophilicity
;
hydrophobicity
;
partition coefficient
;
solvation free energy
;
transfer free energy
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008036526741