Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution
| Title | Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution |
| Publication Type | Journal Article |
| Year of Publication | 2003 |
| Authors | Haberthür U., Majeux N., Werner P., Caflisch A. |
| Journal | Journal of Computational Chemistry |
| Volume | 24 |
| Issue | 15 |
| Pagination | 1936-1949 |
| Date Published | 2003 Nov 30 |
| Type of Article | Research Article |
| Keywords | Electric 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. |
| DOI | 10.1002/jcc.10317 |
| pubindex | 0052 |
| Alternate Journal | J Comput Chem |
| PubMed ID | 14515376 |
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