Visualisation of Tunnels in Protein Molecules

Authors

Kozlíková B., Andres F., Sochor J.

Source

AFRIGRAPH '07 Proceedings of the 5th international conference on Computer graphics, virtual reality, visualisation and interaction in Africa

Abstract

This paper presents two novel techniques for visualization of tunnels in complex molecules of proteins. Long-term research in the field of protein analysis proved that the reactivity of the protein molecule depends on the presence of tunnels. These structures are very important mainly in the process of finding new pharmaceuticals. Visualization of a tunnel is the next very important step after the analysis because it enables the biochemists to determine the crucial regions of the tunnel, which can have a substantial effect in the process of designing new medication. Previous methods for the visualization of tunnels define a tunnel as a set of intersecting spheres. Our approach exploits tetrahedra obtained from the process of tunnel analysis based on the Voronoi diagrams and Delaunay tetrahedrization. We proposed two novel algorithms that visualize a tunnel as a surface derived from the tetrahedra, which form the boundary constraint of the tunnel in the space of the molecule.

Source

Kozlíková B., Andres F., Sochor J.: Visualisation of Tunnels in Protein Molecules, AFRIGRAPH '07 Proceedings of the 5th international conference on Computer graphics, virtual reality, visualisation and interaction in Africa, 111-118, 2007, ISBN 978-1-59593-906-7.
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