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Fractional description of free energies of solvation (1999)

Luque, F. Javier ; Barril, Xavier ; Orozco, Modesto

Springer

Journal of computer aided molecular design 13 (1999), S. 139-152

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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

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