Unfolding and Interactive Exploration of Protein Tunnels and their Dynamics

dc.contributor.authorKolesár, Ivanen_US
dc.contributor.authorByska, Janen_US
dc.contributor.authorParulek, Juliusen_US
dc.contributor.authorHauser, Helwigen_US
dc.contributor.authorKozlíková, Barboraen_US
dc.contributor.editorStefan Bruckner and Bernhard Preim and Anna Vilanova and Helwig Hauser and Anja Hennemuth and Arvid Lundervolden_US
dc.date.accessioned2016-09-07T05:36:58Z
dc.date.available2016-09-07T05:36:58Z
dc.date.issued2016
dc.description.abstractThe 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.en_US
dc.description.sectionheadersVisual Exploration and Analysis of Biological Data
dc.description.seriesinformationEurographics Workshop on Visual Computing for Biology and Medicine
dc.identifier.doi10.2312/vcbm.20161265
dc.identifier.isbn978-3-03868-010-9
dc.identifier.issn2070-5786
dc.identifier.pages1-10
dc.identifier.urihttps://doi.org/10.2312/vcbm.20161265
dc.identifier.urihttps://diglib.eg.org:443/handle/10.2312/vcbm20161265
dc.publisherThe Eurographics Associationen_US
dc.subjectI.3.3 [Computer Graphics]
dc.subjectPicture/Image Generation
dc.subjectLine and curve generation
dc.titleUnfolding and Interactive Exploration of Protein Tunnels and their Dynamicsen_US
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