Title :
Measuring proteins and voids in proteins
Author :
Edelsbrunner, Herbert ; Facello, Michael ; Fu, Ping ; Liang, Jie
Author_Institution :
Illinois Univ., Urbana, IL, USA
Abstract :
Common geometric models for proteins and other molecules are the space filling diagram, the solvent accessible surface, and the molecular surface. We describe software that computes metric properties of these models, including volume and surface area. It also measures voids or empty space enclosed by the protein, and it keeps track of surface area contributions of individual atoms. The software is based on 3-dimensional alpha complexes and on inclusion-exclusion formulas with terms derived from the simplices in this complex
Keywords :
biology computing; chemistry; chemistry computing; computational geometry; diagrams; proteins; 3-dimensional alpha complexes; empty space; geometric models; inclusion-exclusion formulas; metric properties; molecular surface; molecules; protein voids; proteins; solvent accessible surface; space filling diagram; surface area; surface area contributions; three dimensional alpha complexes; volume; Application software; Atomic measurements; Computer science; Filling; Marine vehicles; Proteins; Solid modeling; Solvents; Space technology; Telecommunication computing;
Conference_Titel :
System Sciences, 1995. Proceedings of the Twenty-Eighth Hawaii International Conference on
Conference_Location :
Wailea, HI
Print_ISBN :
0-8186-6930-6
DOI :
10.1109/HICSS.1995.375331
