Molecular Surface Modeling and Meshing

Abstract.

An increasingly important part of quantum chemistry is devoted to molecular surfaces. To model such a surface, each constituting atom is idealized by a simple sphere. Surface mesh generation techniques are then used either for visualization or for simulation, where mesh quality has a strong influence on solution accuracy. This paper presents our new approach to generating quality meshes on arbitrary molecular surfaces (van der Waals, solvent-accessible or solvent-excluded surfaces). First, a boundary representation (B-rep) of the surface is obtained, i.e. a set of patches and the topological relations between them. Second, an appropriate parameterization and a metric map are computed for each patch. Third, meshes of the parametric domains are generated with respect to an induced metric map, using a combined advancing-front – generalized-Delaunay approach. Finally these meshes are mapped onto the entire surface. Several application examples illustrate various capabilities of our method.