A sphere-based model for the electrostatics of globular proteins. Export

@article{citeulike:2192388, 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.}, address = {Department of Biochemistry, University of Z\"{u}rich, Winterthurerstrasse 190, CH-8057 Z\"{u}rich, Switzerland.}, author = {Werner, P. and Caflisch, A.}, citeulike-article-id = {2192388}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ja021093i}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ja021093i}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/12683832}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=12683832}, day = {16}, doi = {10.1021/ja021093i}, issn = {0002-7863}, journal = {J Am Chem Soc}, keywords = {implicit, solvation}, month = {April}, number = {15}, pages = {4600--4608}, posted-at = {2008-01-03 21:57:24}, priority = {2}, title = {A sphere-based model for the electrostatics of globular proteins.}, url = {http://dx.doi.org/10.1021/ja021093i}, volume = {125}, year = {2003} }

TY - JOUR ID - citeulike:2192388 L3 - citeulike-article-id:2192388 N2 - 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. IS - 15 JF - J Am Chem Soc SN - 0002-7863 AD - Department of Biochemistry, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland. EP - 4608 TI - A sphere-based model for the electrostatics of globular proteins. VL - 125 SP - 4600 KW - implicit KW - solvation AU - Werner, P AU - Caflisch, A PY - 2003/04/16/ UR - http://dx.doi.org/10.1021/ja021093i ER -