Title: New path planning method for computation of constrained dynamic channels in proteins
Authors: Beneš, Petr
Strnad, Ondřej
Sochor, Jiří
Citation: WSCG 2011: Full Papers Proceedings: The 19th International Conference in Central Europe on Computer Graphics, Visualization and Computer Vision in cooperation with EUROGRAPHICS Association, p. 81-88.
Issue Date: 2011
Publisher: Václav Skala - UNION Agency
Document type: konferenční příspěvek
URI: http://wscg.zcu.cz/WSCG2011/!_2011_WSCG_Full_papers.pdf
ISBN: 978-80-86943-83-1
Keywords: proteiny;plánování trasy;dynamické kanály;geometrické modely
Keywords in different language: proteins;path planning;dynamic channels;geometric models
Abstract: Collision-free paths in the geometric model of a protein molecule reveal various dependencies between the structure of the molecule and its function. The paths which connect a biochemically important part of the protein molecule with the surface of the molecule can serve as egression or access paths for small molecules which react in the active site. The geometric method introduced in this paper is designed to compute such paths in the dynamic models of protein molecules. The paths have to satisfy additional constraints such as valid flow of time which allows us to distinguish between access and egression paths, minimum width and others. Possibly, the method may be used not only for protein molecules but also for similar environments with high density of spherical obstacles. The method was tested on real protein data and the results indicate that if there is a path present, it is detected by our method.
Rights: © Václav Skala - UNION Agency
Appears in Collections:WSCG '2011: Full Papers Proceedings

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