Triangulating the surface of a molecule. (English) Zbl 0867.92007
Summary: 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. 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.
MSC:
| 92C40 | Biochemistry, molecular biology |
| 68U05 | Computer graphics; computational geometry (digital and algorithmic aspects) |
| 57R05 | Triangulating |
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