A sphere-based model for the electrostatics of globular proteins
| Title | A sphere-based model for the electrostatics of globular proteins |
| Publication Type | Journal Article |
| Year of Publication | 2003 |
| Authors | Werner P., Caflisch A. |
| Journal | Journal of the American Chemical Society |
| Volume | 125 |
| Issue | 15 |
| Pagination | 4600-4608 |
| Date Published | 2003 Apr 16 |
| Type of Article | Research Article |
| Keywords | Models, 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. |
| DOI | 10.1021/ja021093i |
| pubindex | 0046 |
| Alternate Journal | J. Am. Chem. Soc. |
| PubMed ID | 12683832 |
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