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Atomic radii: Incorporation of solvation effects

✍ Scribed by Smith, Brian J.; Hall, Nathan E.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
220 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

Atomic radii used to define the solute cavity in continuum-based methods are determined by reproducing the solvent-accessible surface defined Ž . as the loci of minima in a potential solvent interaction potential between the Ž solute and a probe. This potential includes electrostatic interaction ion᎐dipole, . ion᎐quadrupole, and ion-induced dipole terms as well as a Lennard᎐Jones energy term. The method alleviates the need to distinguish solute atoms in different chemical environments. These radii, when used in the calculation of solvation free energies, are shown to be superior to fixed atom-specific radii or to radii obtained from the electron isodensity surface from quantum-mechanical calculations.

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