Author
Keywords
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.

Year of Publication
2003
Journal
Journal of Computational Chemistry
Volume
24
Issue
15
Number of Pages
1936-1949
Date Published
2003 Nov 30
Type of Article
Research Article
ISSN Number
0192-8651
DOI
10.1002/jcc.10317
Alternate Journal
J Comput Chem
PMID
14515376
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