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A boundary element method for molecular electrostatics with electrolyte effects
Author(s) -
Yoon Byung Jun,
Lenhoff A. M.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110911
Subject(s) - boundary element method , poisson–boltzmann equation , integral equation , boundary (topology) , poisson's equation , mathematical analysis , discretization , boundary value problem , singular boundary method , mathematics , physics , finite element method , thermodynamics , quantum mechanics , ion
A boundary element method is developed to compute the electrostatic potential inside and around molecules in an electrolyte solution. A set of boundary integral equations are derived based on the integral formulations of the Poisson equation and the linearized Poisson‐Boltzmann equation. The boundary integral equations are then solved numerically after discretizing the molecular surface into a number of flat triangular elements. The method is applied to a spherical molecule for which analytical solutions are available. Use is made of both constant and linearly varying unknowns over the boundary elements, and the method is tested for various values of parameters such as the dielectric constant of the molecule, ionic strength, and the location of the interior point charge. The use of the boundary integral method incorporating the nonlinear Poisson‐Boltzmann equation is also briefly discussed.