Molecule surface triangulation from alpha shapes
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 thesis we present a new approach to triangulating the surface of a molecule under the three models, which is fast, robust, and results in typologically correct triangulations. Our algorithm can also be used to accurately compute the shape of cavities in proteins.
University of Illinois - Urbana-Champaign
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University of Illinois at Urbana-Champaign