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.
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Luque, F.J., Barril, X. & Orozco, M. Fractional description of free energies of solvation. J Comput Aided Mol Des 13, 139–152 (1999). https://doi.org/10.1023/A:1008036526741
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DOI: https://doi.org/10.1023/A:1008036526741