Richard Tsai: An implicit boundary integral method for computing molecular electrostatics

Abstract:

A level set method 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.
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.