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

✍ Scribed by Urs Haberthür; Nicolas Majeux; Philipp Werner; Amedeo Caflisch

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
392 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We propose an analytical approach to calculate the effective dielectric function of proteins in aqueous solution. The screening effect if 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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1936–1949, 2003

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