An implicit boundary integral method for computing electric potential of macromolecules in solvent

Abstract

A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit boundary integral formulation to derived a linear system defined on Cartesian nodes in a narrowband surrounding the closed surface that separate the molecule and the solvent. The needed implicit surfaces is constructed from the given atomic description of the molecules, by a sequence of standard level set algorithms. A fast multipole method is applied to accelerate the solution of the linear system. A few numerical studies involving some standard test cases are presented and compared to other existing results.

28 pages

References in corpus (1)

• Numerical algorithms based on Galerkin methods for the modeling of reactive interfaces in photoelectrochemical (PEC) solar cells

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