WIT Press


A Coupled BEM-FEM For Molecular Electrostatics With Electrolyte Effects

Price

Free (open access)

Paper DOI

10.2495/BT950151

Volume

11

Pages

10

Published

1995

Size

848 kb

Author(s)

M.D. Marcozzi

Abstract

A coupled boundary element - finite element method is developed to compute the electrostatic potential inside and around molecules in an electrolyte solution. A nonlocal boundary value problem is developed by linearizing the far field pattern of the electrostatic potential, obtaining an integral representation of the solution exterior to an auxiliary boundary. We demonstrate existence and uniqueness of the weak solution as well as the strong convergence of the Galerkin approximation. Convergence estimates are provided for a coupled BEM-FEM approach. 1 Introduction Electrostatic effects play an important role in determining the intramolecular structure and stability of biological macromolecules, while electrostatic interac- tions affect intermolecular energetics and kinetics. To this end, we consider a macroscopic

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