β-shape based computation of blending surfaces on a molecule
- Authors
- Ryu, Joonghyun; Park, Rhohun; Cho, Youngsong; Seo, Jeongyeon; Kim, Deok Soo
- Issue Date
- Jul-2007
- Publisher
- IEEE
- Citation
- Proceedings - ISVD 2007 The 4th International Symposium on Voronoi Diagrams in Science and Engineering 2007, pp.189 - 198
- Indexed
- SCOPUS
- Journal Title
- Proceedings - ISVD 2007 The 4th International Symposium on Voronoi Diagrams in Science and Engineering 2007
- Start Page
- 189
- End Page
- 198
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/179832
- DOI
- 10.1109/ISVD.2007.1
- ISSN
- 0000-0000
- Abstract
- 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 β-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 β-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 β-shape, quasi-triangulation, and the interworld data structure.
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