Marching cubes: A high resolution 3D surface construction algorithm
SIGGRAPH '87 Proceedings of the 14th annual conference on Computer graphics and interactive techniques
Three-dimensional alpha shapes
ACM Transactions on Graphics (TOG)
The quickhull algorithm for convex hulls
ACM Transactions on Mathematical Software (TOMS)
Molecule surface triangulation from alpha shapes
Molecule surface triangulation from alpha shapes
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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.