Parametric representation of molecular surfaces

Abstract

This article is dedicated to the computation of a parametric representation of solvent excluded surfaces and isosurfaces by smooth four-sided patches. Such surface representations allow for the isoparametric discretization of the boundary integral equations which arise from solvation continuum models. Thus, higher-order ansatz functions can be applied in the boundary element method that is commonly used to solve the underlying equations, yielding a more accurate approximation of the sought apparent surface charge. Numerical results are reported to illustrate the approach.