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A sphere-based model for the electrostatics of globular proteins

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P. Werner; A. Caflisch

Journal: J. Am. Chem. Soc.
Year: 2003
Volume: 125
Issue: 15
Pages: 4600-4608
DOI: 10.1021/ja021093i
Type of Publication: Journal Article

Models, Chemical; Protein Folding; Proteins; Static Electricity; Surface Properties


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.