Tunnels and Voids in Molecules via Voronoi Diagram
- Title
- Tunnels and Voids in Molecules via Voronoi Diagram
- Author
- 김덕수
- Keywords
- Face; Atomic measurements; Software; Contracts; Proteins; Shape; Topology
- Issue Date
- 2012-06
- Publisher
- Lecture Notes in Computer Science
- Citation
- Lecture Notes in Computer Science,Vol.- No.8110 [2013],p92-111
- Abstract
- 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.
- URI
- http://ieeexplore.ieee.org/document/6257670/http://hdl.handle.net/20.500.11754/39334
- ISSN
- 0302-9743
- DOI
- 10.1109/ISVD.2012.25
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > MECHANICAL ENGINEERING(기계공학부) > Articles
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