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Correction of cavity-induced errors in polarization charges of continuum solvation models

✍ Scribed by Cossi, Maurizio; Mennucci, Benedetta; Pitarch, Jesus; Tomasi, Jacopo

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

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✦ Synopsis

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 neutralranionic solutes obtained with various versions of PCM methods, exploiting different correction procedures, as well as with two recently developed continuum methods, complementing PCM.

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