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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

IMR
PROCEEDINGS

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,
Email: Patrick.Laug@inria.fr

Houman Borouchaki
GSM-LASMIS, UTT, BP 2060, 10010 Troyes Cedex, France,
Email: Houman.Borouchaki@utt.fr

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 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.

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