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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Computer Science

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2011

Author dc:creator

• Akkiraju, Nataraj

Contributors dc:contributor

• Edelsbrunner, Herbert

• Biophysics, General
• Computer Science

Statement dc:rights

• Copyright 1996 Akkiraju, Nataraj

Language dc:language

eng

Identifier

9780591197266
AAI9712185
(UMI)AAI9712185

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/19830