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4th International Symposium on Voronoi Diagrams in Science and Engineering (ISVD 2007)
\beta-shape Based Computation of Blending Surfaces on a Molecule
University of Glamorgan, Pontypridd, Wales
July 09-July 11
ISBN: 0-7695-2869-4
Joonghyun Ryu, Voronoi Diagram Research Center, Korea
Rhohun Park, Voronoi Diagram Research Center, Korea
Youngsong Cho, Voronoi Diagram Research Center, Korea
Jeongyeon Seo, Hanyang University, Korea
Deok-Soo Kim, Hanyang University, Korea
It has been generally accepted that the structure of molecule is one of the most important factors which determine the functions of a molecule. Hence, studies have been conducted to analyze the structure of a molecule.

Molecular surface is an important example of molecular structure. Given a molecular surface, the area and volume of the molecule can be computed to facilitate problems such as protein docking and folding. Therefore, it is important to compute a molecular surface precisely and efficiently.

This paper presents an algorithm for correctly and efficiently computing the blending surfaces of a protein which is an important part of the molecular surface. Assuming that the Voronoi diagram of atoms of a protein is given, we first compute the \beta-shape of the protein corresponding to a solvent probe. Then, we use a search space reduction technique for the intersection tests while the link blending surface is computed. Once a ?-shape is obtained, the blending surfaces corresponding to a given solvent probe can be computed in O(n) in the worst case, where n is the number of atoms. The correctness and efficiency of the algorithm stem from the powerful properties of \beta-shape, quasitriangulation, and the interworld data structure.

Citation:
Joonghyun Ryu, Rhohun Park, Youngsong Cho, Jeongyeon Seo, Deok-Soo Kim, "\beta-shape Based Computation of Blending Surfaces on a Molecule," isvd, pp.189-198, 4th International Symposium on Voronoi Diagrams in Science and Engineering (ISVD 2007), 2007
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