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Kliment Olechnovic (Institute of Biotechnology, Vilnius, Lithuania)
The ability to analyze and visualize geometric features of three-dimensional (3D) protein structure is fundamental for studies of protein folding, residue packing, docking, protein-protein interactions, etc. Some of the advanced geometric data structures make it possible to perform such an analysis in a comprehensive manner. With this goal in mind, we have developed Voroprot, an interactive tool for the analysis of geometric features of protein structure. In particular, we decided to provide some of the geometric methods, not included in most of the other similar software packages. Voroprot constructs and displays Apollonius diagram (also known as Voronoi diagram of spheres) and Apollonius graph (also known as Delaunay triangulation of spheres) of protein atoms, considering each atom to be a 3D sphere of Van der Waals radius. Voroprot derives protein atoms contact surfaces and solvent accessible surfaces from Apollonius diagram and allows their visualization. Additionally, it can find and display cavities inside protein structure. To construct Apollonius diagram in Voroprot, we used our own algorithm implementation, which can be applied not only for protein atoms, but also for any