Triangulating the surface of a molecule
Akkiraju N, Edelsbrunner H. 1996. Triangulating the surface of a molecule. Discrete Applied Mathematics. 71(1–3), 5–22.
Journal Article
| Published
| English
Scopus indexed
Author
Akkiraju, Nataraj;
Edelsbrunner, HerbertISTA 
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.
Publishing Year
Date Published
1996-12-05
Journal Title
Discrete Applied Mathematics
Acknowledgement
The research of both authors is partially supported by the Office of Naval Research. Herbert Edelsbrunner is also supported through the Alan T. Waterman award, grant CCR-9118874.
Volume
71
Issue
1-3
Page
5 - 22
ISSN
IST-REx-ID
Cite this
Akkiraju N, Edelsbrunner H. Triangulating the surface of a molecule. Discrete Applied Mathematics. 1996;71(1-3):5-22. doi:10.1016/S0166-218X(96)00054-6
Akkiraju, N., & Edelsbrunner, H. (1996). Triangulating the surface of a molecule. Discrete Applied Mathematics. Elsevier. https://doi.org/10.1016/S0166-218X(96)00054-6
Akkiraju, Nataraj, and Herbert Edelsbrunner. “Triangulating the Surface of a Molecule.” Discrete Applied Mathematics. Elsevier, 1996. https://doi.org/10.1016/S0166-218X(96)00054-6.
N. Akkiraju and H. Edelsbrunner, “Triangulating the surface of a molecule,” Discrete Applied Mathematics, vol. 71, no. 1–3. Elsevier, pp. 5–22, 1996.
Akkiraju N, Edelsbrunner H. 1996. Triangulating the surface of a molecule. Discrete Applied Mathematics. 71(1–3), 5–22.
Akkiraju, Nataraj, and Herbert Edelsbrunner. “Triangulating the Surface of a Molecule.” Discrete Applied Mathematics, vol. 71, no. 1–3, Elsevier, 1996, pp. 5–22, doi:10.1016/S0166-218X(96)00054-6.
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