Triangulating the surface of a molecule Journal Article


Author(s): Akkiraju, Nataraj; Edelsbrunner, Herbert
Article Title: Triangulating the surface of a molecule
Affiliation
Abstract: Questions of chemical reactivity can often be cast as questions of molecular geometry. Common geometric models for proteins and other molecules are the space-filling diagram, the solvent accessible surface and the molecular surface. In this paper we present a new approach to triangulating the surface of a molecule under the three models, which is fast, robust, and results in topologically correct triangulations. Our computations are based on a simplicial complex dual to the molecule models. All proposed algorithms are parallelizable.
Journal Title: Discrete Applied Mathematics
Volume: 71
Issue 1-3
ISSN: 0166-218X
Publisher: Elsevier  
Date Published: 1996-12-05
Start Page: 5
End Page: 22
DOI: 10.1016/S0166-218X(96)00054-6
Open access: no
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