KOLESÁR, Ivan, Jan BYŠKA, Julius PARULEK, Helwig HAUSER a Barbora KOZLÍKOVÁ. Unfolding and Interactive Exploration of Protein Tunnels and their Dynamics. In Stefan Bruckner and Bernhard Preim and Anna Vilanova and Helwig Hauser and Anja Hennemuth and Arvid Lundervold. EG VCBM 2016 Eurographics Workshop on Visual Computing for Biology and Medicine. Bergen: The Eurographics Association, 2016. s. nestránkováno, 10 s. ISBN 978-3-03868-010-9. doi:10.2312/vcbm.20161265.
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Základní údaje
Originální název Unfolding and Interactive Exploration of Protein Tunnels and their Dynamics.
Autoři KOLESÁR, Ivan (703 Slovensko, garant), Jan BYŠKA (203 Česká republika, domácí), Julius PARULEK (703 Slovensko), Helwig HAUSER (40 Rakousko) a Barbora KOZLÍKOVÁ (203 Česká republika, domácí).
Vydání Bergen, EG VCBM 2016 Eurographics Workshop on Visual Computing for Biology and Medicine, od s. nestránkováno, 10 s. 2016.
Nakladatel The Eurographics Association
Další údaje
Originální jazyk angličtina
Typ výsledku Stať ve sborníku
Obor 10201 Computer sciences, information science, bioinformatics
Stát vydavatele Německo
Utajení není předmětem státního či obchodního tajemství
Forma vydání elektronická verze "online"
Kód RIV RIV/00216224:14330/16:00090614
Organizační jednotka Fakulta informatiky
ISBN 978-3-03868-010-9
ISSN 2070-5786
Doi http://dx.doi.org/10.2312/vcbm.20161265
Klíčová slova anglicky protein;tunnel;unfolding;comparison
Změnil Změnil: RNDr. Pavel Šmerk, Ph.D., učo 3880. Změněno: 27. 8. 2019 12:03.
Anotace
The presence of tunnels in protein structures substantially influences their reactivity with other molecules. Therefore, studying their properties and changes over time has been in the scope of biochemists for decades. In this paper we introduce a novel approach for the comparative visualization and exploration of ensembles of tunnels. Our goal is to overcome occlusion problems with traditional tunnel representations while providing users a quick way to navigate through the input dataset and to identify potentially interesting tunnels. First, we unfold the input tunnels to a 2D representation enabling to observe the mutual position of amino acids forming the tunnel surface and the amount of surface they influence. These 2D images are subsequently described by image moments commonly used in image processing. This way we are able to detect similarities and outliers in the dataset, which are visualized as clusters in a scatterplot graph. The same coloring scheme is used in the linked bar chart enabling to detect the position of the cluster members over time. These views provide a way to select a subset of potentially interesting tunnels that can be further explored in detail using the 2D unfolded view and also traditional 3D representation. The usability of our approach is demonstrated by case studies conducted by domain experts.
VytisknoutZobrazeno: 19. 3. 2024 10:34