Calculating the electrostatic potential of molecules in solution: Method and error assessment Export

@article{gilson:88a, abstract = {We present a numerical method for calculating the electrostatic potential of molecules in solution, using the linearized Poisson-Boltzmann equation. The emphasis in this work is on applications to biological macromolecules. The accuracy of the method is assessed by comparisons with analytic solutions for the case of a single charge in a dielectric sphere (Tanford-Kirkwood theory), which serves as a model for a macromolecule. We find that the solutions are generally accurate to within 5\%. Larger errors occur close to the charge and the dielectric boundary, but the maximum error found at ion-bonding distance (3 \r{A}) from a charge close to the boundary (1 \r{A} deep) is only}, address = {Department of Biochemistry and Molecular Biophysics, Columbia University, 630 West 168th St., New York, New York 10032}, author = {Gilson, Michael K. and Sharp, Kim A. and Honig, Barry H.}, citeulike-article-id = {2696688}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.540090407}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/109584032/ABSTRACT}, doi = {10.1002/jcc.540090407}, journal = {Journal of Computational Chemistry}, keywords = {electrostatics, poisson-boltzmann, software}, number = {4}, pages = {327--335}, posted-at = {2009-01-08 23:13:27}, priority = {0}, title = {Calculating the electrostatic potential of molecules in solution: Method and error assessment}, url = {http://dx.doi.org/10.1002/jcc.540090407}, volume = {9}, year = {1988} }

TY - JOUR ID - gilson:88a L3 - citeulike-article-id:2696688 N2 - We present a numerical method for calculating the electrostatic potential of molecules in solution, using the linearized Poisson-Boltzmann equation. The emphasis in this work is on applications to biological macromolecules. The accuracy of the method is assessed by comparisons with analytic solutions for the case of a single charge in a dielectric sphere (Tanford-Kirkwood theory), which serves as a model for a macromolecule. We find that the solutions are generally accurate to within 5%. Larger errors occur close to the charge and the dielectric boundary, but the maximum error found at ion-bonding distance (3 Å) from a charge close to the boundary (1 Å deep) is only IS - 4 JF - Journal of Computational Chemistry AD - Department of Biochemistry and Molecular Biophysics, Columbia University, 630 West 168th St., New York, New York 10032 EP - 335 TI - Calculating the electrostatic potential of molecules in solution: Method and error assessment VL - 9 SP - 327 KW - electrostatics KW - poisson-boltzmann KW - software AU - Gilson, Michael AU - Sharp, Kim AU - Honig, Barry PY - 1988/// UR - http://dx.doi.org/10.1002/jcc.540090407 ER -