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Tracking single channel in protein dynamics

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Název česky Sledování konkrétního tunelu v proteinové dynamice
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BENEŠ Petr MEDEK Petr SOCHOR Jiří

Rok publikování 2010
Druh Článek ve sborníku
Konference WSCG Communication Papers proceedings
Fakulta / Pracoviště MU

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Citace
www http://wscg.zcu.cz/WSCG2010/Papers_2010/!_2010_Short-proceedings.pdf
Obor Informatika
Klíčová slova channel; protein dynamics; tracking; Voronoi diagram; Delaunay triangulation
Popis In this paper we present a new approach to the processing of molecule dynamics. The method performs the tracking of a channel in a sequence of molecule snapshots which represent atom positions in the molecule in certain time intervals. The centerline of the tracked channel is refined using the Delaunay triangulation from the actual snapshot resulting in a new optimized centerline. This method allows us easily to animate the behaviour of the channel in the sequence. The method can also be used to detect the channel geometry in snapshots, where recent methods are not able to find this channel. In addition, the method yields information about channel parameters which vary over time. We can evaluate opening and closing of the input channel.
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