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Correction of cavity‐induced errors in polarization charges of continuum solvation models
Author(s) -
Cossi Maurizio,
Mennucci Benedetta,
Pitarch Jesus,
Tomasi Jacopo
Publication year - 1998
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/(sici)1096-987x(199806)19:8<833::aid-jcc3>3.0.co;2-q
Subject(s) - discretization , solvation , implicit solvation , statistical physics , polarization (electrochemistry) , chemistry , computational chemistry , thermodynamics , physics , molecule , quantum mechanics , mathematics , mathematical analysis
We present a formal and numerical analysis of the errors related to the use of molecular cavities in the continuum description of solute–solvent electrostatic interactions. In this approximation the solvent response is fully described by an apparent charge distribution induced on the cavity surface. The latter is then discretized into a set of point charges that are generally affected by errors of different origin but all depending on the definition of the cavity boundaries, and the way its surface is partitioned. The numerical analysis is based on results obtained for a set of couples of neutral/anionic solutes obtained with various versions of PCM methods, exploiting different correction procedures, as well as with two recently developed continuum methods, complementing PCM. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 833–846, 1998