TRIANGULATING THE SURFACE OF A MOLECULE

Questions of chemical reactivity can often be cast as questions of mol ecular geometry. Common geometric models for proteins and other molecu les are the space-filling diagram, the solvent accessible surface and the molecular surface. In this paper we present a new approach to tria ngulating the surface of a molecule under the three models, which is f ast, robust, and results in topologically correct triangulations. Our computations are based on a simplicial complex dual to the molecule mo dels. All proposed algorithms are parallelizable.