Comment on the validation of continuum electrostatics models

TitleComment on the validation of continuum electrostatics models
Publication TypeJournal Article
Year of Publication1999
AuthorsScarsi M., Caflisch A.
JournalJournal of Computational Chemistry
Volume20
Issue14
Pagination1533–1536
Date PublishedNov 15 1999
Type of ArticleResearch Article
ISSN1096-987X
Keywordscontinuum electrostatics, docking, Poisson equation, solvation energy, Thrombin
Abstract

A validation based on solvation energies (vacuum to water transfer) is not sufficient to justify the use of approximated models of electrostatics to rank ligand/protein complexes. A full validation should be based on energies in solution, i.e., solvation plus vacuum Coulomb energies, because of the anticorrelation between solvation and vacuum energies. The energy in solution is the relevant quantity in simulations of biological macromolecules and complexes.

URLhttp://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1533::AID-JCC6>3.0.CO;2-3
DOI10.1002/(SICI)1096-987X(19991115)20:14<1533::AID-JCC6>3.0.CO;2-3
pubindex

0021

Alternate JournalJ. Comput. Chem.
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