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https://hdl.handle.net/2142/19830
Description
Title
Molecule surface triangulation from alpha shapes
Author(s)
Akkiraju, Nataraj
Issue Date
1996
Doctoral Committee Chair(s)
Edelsbrunner, Herbert
Department of Study
Computer Science
Discipline
Computer Science
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Biophysics, General
Computer Science
Language
eng
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 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.
Graphical display of molecular surfaces, typically defined by a large number of atoms modeled by overlapping spherical balls, requires the rendering of visually pleasing approximations of spheres and sphere patches. We present algorithms to construct piecewise linear approximations of spheres and sphere patches. In this context, we develop the notion of a constrained convex hull and present an algorithm for constructing it.
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