ACM Home Page
Please provide us with feedback. Feedback
An efficient algorithm for three-dimensional β-complex and β-shape via a quasi-triangulation
Full text PdfPdf (278 KB)
Source
ACM Symposium on Solid and Physical Modeling archive
Proceedings of the 2007 ACM symposium on Solid and physical modeling table of contents
Beijing, China
SESSION: Short papers table of contents
Pages: 323 - 328  
Year of Publication: 2007
ISBN:978-1-59593-666-0
Authors
Jeongyeon Seo  Hanyang University, Seoul, Korea
Youngsong Cho  Hanyang University, Seoul, Korea
Donguk Kim  Hanyang University, Seoul, Korea
Deok-Soo Kim  Hanyang University, Seoul, Korea
Sponsor
Tsinghua University : Tsinghua University
Publisher
ACM  New York, NY, USA
Bibliometrics
Downloads (6 Weeks): 4,   Downloads (12 Months): 20,   Citation Count: 1
Additional Information:

abstract   references   cited by   index terms   collaborative colleagues  

Tools and Actions: Review this Article  
DOI Bookmark: Use this link to bookmark this Article: http://doi.acm.org/10.1145/1236246.1236292
What is a DOI?

ABSTRACT

The concept of a β-shape has been recently proposed by extending the concept of the well-known α-shape. Since the β-shape takes full consideration of the Euclidean geometry of spherical particles, it is better suited than the (weighted) α-shape for applications using spatial queries on the system of variable sized spheres based on the Euclidean distance metric. In this paper, we present an efficient and elegant algorithm which computers a β-shape from a quasi-triangulation in O(log m + k) time in the worst case, where the quasi-triangulation has m simplicies and the boundary of β-shape consists of k simplicies. We believe that the β-shape and β-complex for a set of variable sized spheres (such as the atoms in a protein) will be very useful in the near future since the precise and efficient analysis of molecular structure can be conveniently facilitated by using these structures.


REFERENCES

Note: OCR errors may be found in this Reference List extracted from the full text article. ACM has opted to expose the complete List rather than only correct and linked references.

 
1
Cho, Y., Kim, D., and Kim, D.-S. 2005. Topology representation for the Voronoi diagram of 3D spheres. International Journal of CAD/CAM 5, 1, 59--68.
 
2
Connolly, M. L. 1983. Analytical molecular surface calculation. Journal of Applied Crystallography 16, 548--558.
 
3
Connolly, M. L. 1983. Solvent-accessible surfaces of proteins and nucleic acids. Science 221, 709--713.
4
 
5
 
6
Heifets, A., and Eisenstein, M. 2003. Effect of local shape modifications of molecular surfaces on rigid-body protein-protein docking. Protein Engineering 16, 3, 179--185.
 
7
Kim, D., and Kim, D.-S. 2006. Region-expansion for the Voronoi diagram of 3D spheres. Computer-Aided Design 38, 5 (May), 417--430.
 
8
 
9
Kim, D.-S., Cho, Y., and Kim, D. 2004. Edge-tracing algorithm for Euclidean Voronoi diagram of 3D spheres. In Proceedings of the 16th Canadian Conference on Computational Geometry, 176--179.
 
10
Kim, D.-S., Cho, Y., and Kim, D. 2005. Euclidean Voronoi diagram of 3D balls and its computation via tracing edges. Computer-Aided Design 37, 13, 1412--1424.
 
11
Kim, D.-S., Cho, Y., Kim, D., Kim, S., Bhak, J., and Lee, S.-H. 2005. Euclidean Voronoi diagrams of 3D spheres and applications to protein structure analysis. Japan Journal of Industrial and Applied Mathematics 22, 2 (June), 251--265.
 
12
Kim, D.-S., Cho, C.-H., Kim, D., and Cho, Y. 2006. Recognition of docking sites on a protein using β-shape based on Voronoi diagram of atoms. Computer-Aided Design 38, 5 (May), 431--443.
 
13
Kim, D.-S., Kim, D., Cho, Y., and Sugihara, K. 2006. Quasi-triangulation and interworld data struction in three dimensions. Computer-Aided Design 38, 7, 808--819.
 
14
Kim, D.-S., Seo, J., Kim, D., Ryu, J., and Cho, C.-H. 2006. Three-dimensional beta shapes. Computer-Aided Design 38, 11, 1179--1191.
 
15
Lee, B., and Richards, F. M. 1971. The interpretation of protein structures: Estimation of static accessibility. Journal of Molecular Biology 55, 379--400.
 
16
Liang, J., Edelsbrunner, H., and Woodward, C. 1998. Anatomy of protein pockets and cavities: Measurement of binding site geometry and implications for ligand design. Protein Science 7, 1884--1897.
 
17
 
18
Peters, K. P., Fauck, J., and Frömmel, C. 1996. The automatic search for ligand binding sites in protein of known three dimensional structure using only geometric criteria. Journal of Molecular Biology 256, 201--213.
 
19
Ryu, J., Park, R., and Kim, D.-S. 2007. Molecular surfaces on proteins via beta shapes. Computer-Aided Design (in press).
 
20
Shoichet, B., and Kunts, I. 1991. Protein docking and complementarity. Journal of Molecular Biology 221, 327--346.
 
21
Will, H.-M. 1999. Computation of Additively Weighted Voronoi Cells for Applications in Molecular Biology. PhD thesis, Swiss Federal Institute of Technology, Zurich.


Collaborative Colleagues:
Jeongyeon Seo: colleagues
Youngsong Cho: colleagues
Donguk Kim: colleagues
Deok-Soo Kim: colleagues