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초록
Molecular external structure is important in understanding molecular interaction with its solvent environment and is useful in developing drugs. Important examples of external structures are tunnels, pockets, caves, clefts, voids, etc. This paper presents an algorithm to extract tunnels and voids from molecular structures. The algorithm is based on the the Voronoi diagram of atoms in molecules and its time complexity is O(m) time in the worst case, where m represents the number of entities in the Voronoi diagram.
키워드
Beta-complex; Beta-shape; External structure; Molecular structure; Quasi-triangulation; Voronoi diagram; Atoms in Molecules; Beta-complex; Beta-shape; Quasi-triangulation; Solvent environments; Time complexity; Voronoi diagrams; Algorithms; Computational geometry; Molecular structure; Graphic methods
- 제목
- Tunnels and voids in molecules via Voronoi diagram
- 저자
- Kim, Deok-Soo; Sugihara, Kokichi
- 발행일
- 2012-08
- 유형
- Conference Paper
- 저널명
- Proceedings of the 2012 9th International Symposium on Voronoi Diagrams in Science and Engineering, ISVD 2012
- 페이지
- 138 ~ 143