carrier image

Molecular Surface Modeling and Meshing

Laug, Patrick and Houman Borouchaki

Proceedings, 10th International Meshing Roundtable, Sandia National Laboratories, pp.31-41, October 7-10 2001


10th International Meshing Roundtable
Newport Beach, California, U.S.A.
October 7-10, 2001

Patrick Laug
GAMMA project, INRIA, BP 105, 78153 Rocquencourt Cedex, France,

Houman Borouchaki
GSM-LASMIS, UTT, BP 2060, 10010 Troyes Cedex, France,

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 so~ution 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.

Download Full Paper (Postscript Format)

Contact author(s) or publisher for availability and copyright information on above referenced article