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Computation of tunnels in protein molecules using Delaunay triangulation

Authors

Medek, P., Beneš, P., Sochor, J.

Source

Journal of WSCG 15(1-3)

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.

Source

Medek, P., Beneš, P., Sochor, J.: Computation of tunnels in protein molecules using Delaunay triangulation, Journal of WSCG, 15(1-3), 107-114, 2007, 978-80-86943-00-8.
[BibTeX]

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HANDS-ON COMPUTATIONAL ENZYME DESIGN COURSE

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