Parametric representation of molecular surfaces

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.