Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution

TitleEfficient evaluation of the effective dielectric function of a macromolecule in aqueous solution
Publication TypeJournal Article
Year of Publication2003
AuthorsHaberthür U., Majeux N., Werner P., Caflisch A.
JournalJournal of Computational Chemistry
Volume24
Issue15
Pagination1936-1949
Date Published2003 Nov 30
Type of ArticleResearch Article
ISSN0192-8651
KeywordsElectric Conductivity, Macromolecular Substances, Mathematics, Models, Biological, Models, Theoretical, Protein Conformation, Proteins, Water
Abstract

We propose an analytical approach to calculate the effective dielectric function of proteins in aqueous solution. The screening effect is quantified by a measure of enclosure which is based on the distribution of solute atomic volumes around a pair of charges in a macromolecule. For protein conformations that vary significantly in size and shape, a comparison with finite difference Poisson calculations shows that pair interaction energies, their sums and solvation energies are well reproduced. The approach rivals the speed of simple distance dependent dielectric functions and the accuracy of the generalized Born model.

DOI10.1002/jcc.10317
pubindex

0052

Alternate JournalJ Comput Chem
PubMed ID14515376
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