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Title:Molecule surface triangulation from alpha shapes
Author(s):Akkiraju, Nataraj
Doctoral Committee Chair(s):Edelsbrunner, Herbert
Department / Program:Computer Science
Discipline:Computer Science
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Biophysics, General
Computer Science
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.
Issue Date:1996
Rights Information:Copyright 1996 Akkiraju, Nataraj
Date Available in IDEALS:2011-05-07
Identifier in Online Catalog:AAI9712185
OCLC Identifier:(UMI)AAI9712185

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