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Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
Author(s) -
PascualAhuir J. L.,
Silla E.,
Tomasi J.,
Bonaccorsi R.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080605
Subject(s) - surface (topology) , cavitation , electrostatics , chemical physics , energy distribution , solvent , electric potential energy , charge (physics) , materials science , distribution (mathematics) , molecular physics , chemistry , statistical physics , classical mechanics , physics , mechanics , thermodynamics , atomic physics , power (physics) , quantum mechanics , geometry , mathematics , mathematical analysis , organic chemistry
Algorithms for a finer description of cavities in continuous media and for a more efficient selection of sampling points on the cavity surface are described. Applications to the evaluation of solute surface and volume and to the calculation of the solute‐solvent electrostatic interaction energy, as well as of the cavitation energy are shown as examples.