A sphere-based model for the electrostatics of globular proteins

TitleA sphere-based model for the electrostatics of globular proteins
Publication TypeJournal Article
Year of Publication2003
AuthorsWerner P., Caflisch A.
JournalJournal of the American Chemical Society
Volume125
Issue15
Pagination4600-4608
Date Published2003 Apr 16
Type of ArticleResearch Article
ISSN0002-7863
KeywordsModels, Chemical, Protein Folding, Proteins, Static Electricity, Surface Properties
Abstract

We propose a model for the electrostatics of globular proteins in which the low dielectric region is replaced by concentric spheres of the appropriate size. The method uses analytical formulas for the dielectric sphere and allows an efficient and accurate treatment of bulk charges. For surface charges, we propose a numerical determination of the sphere radius based on the solvent exposure of the individual atoms. The present implementation of the sphere model yields a good approximation of finite-difference Poisson solvation and interaction energies for a test set of 12 proteins.

DOI10.1021/ja021093i
pubindex

0046

Alternate JournalJ. Am. Chem. Soc.
PubMed ID12683832
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