Computation of tunnels in protein molecules using Delaunay triangulation
Date issued
2007
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Václav Skala - UNION Agency
Abstract
This paper presents a new method of specific cavity analysis in protein molecules. Long-term biochemical
research has the discovery that protein molecule behaviour depends on the existence of cavities (tunnels) leading
from the inside of the molecule to its surface. Previous methods of tunnel computation were based on space
rasterization. Our approach is based on computational geometry and uses Voronoi diagram and Delaunay
triangulation. Our method computes tunnels with better quality in reasonable computational time. The proposed
algorithm was implemented and tested on several real protein molecules and is expected to be used in various
applications in protein modelling and analysis. This is an interesting example of applying computational
geometry principles to practical problems.
Description
Subject(s)
molekuly proteinů, tunely, Voronoiův diagram, Delaunayova triangulace
Citation
Journal of WSCG. 2007, vol. 15, no. 1-3, p. 107-114.