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@inproceedings{745088,
author = {Medek, Petr and Beneš, Petr and Sochor, Jiří},
address = {Innsbruck, Rakousko},
booktitle = {CGIM '08 Proceedings of the Tenth IASTED International Conference on Computer Graphics and Imaging},
keywords = {protein; tunnel; multicriteria computation; computational geometry},
howpublished = {tištěná verze "print"},
language = {eng},
location = {Innsbruck, Rakousko},
isbn = {978-0-88986-720-8},
pages = {160-164},
publisher = {ACTA Press},
title = {Multicriteria tunnel computation},
year = {2008}
}
TY - JOUR
ID - 745088
AU - Medek, Petr - Beneš, Petr - Sochor, Jiří
PY - 2008
TI - Multicriteria tunnel computation
PB - ACTA Press
CY - Innsbruck, Rakousko
SN - 9780889867208
KW - protein
KW - tunnel
KW - multicriteria computation
KW - computational geometry
N2 - Recent approaches to tunnel computation in protein molecules based on computational geometry are able to satisfactorily compute the narrowest possible width of any tunnel leading from a specified position inside the protein molecule to its surface. However, chemists are not only interested in the minimal width of a tunnel, they would also like to consider other criteria such as the length of the tunnel or its volume. In this paper we present an extension of the recent approach to tunnel computation which could take these other criteria into account. Using Delaunay triangulation we compute the set of all the tunnels which have the widest possible narrowest part, and select the best representative of this set in view of its additional criteria. Even though the extension is straightforward, it has many useful practical impacts. The major contribution of this approach is that it allows us to evaluate dynamic properties of protein molecules by tracing a computed tunnel in the sequence of several molecule snapshots in time. This new approach was implemented and piloted on real biochemical data.
ER -
MEDEK, Petr, Petr BENEŠ and Jiří SOCHOR. Multicriteria tunnel computation. In \textit{CGIM '08 Proceedings of the Tenth IASTED International Conference on Computer Graphics and Imaging}. Innsbruck, Rakousko: ACTA Press, 2008, p.~160-164. ISBN~978-0-88986-720-8.
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