Triangulating the surface of a molecule

N. Akkiraju, H. Edelsbrunner, Discrete Applied Mathematics 71 (1996) 5–22.

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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
Volume
71
Issue
1-3
Page
5 - 22
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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, 71(1–3), 5–22. https://doi.org/10.1016/S0166-218X(96)00054-6
Akkiraju, Nataraj, and Herbert Edelsbrunner. “Triangulating the Surface of a Molecule.” Discrete Applied Mathematics 71, no. 1–3 (1996): 5–22. 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, 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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