Molecular Sombreros: Abstract Visualization of Binding Sites within Proteins

dc.contributor.authorSchatz, Karstenen_US
dc.contributor.authorKrone, Michaelen_US
dc.contributor.authorBauer, Tabea L.en_US
dc.contributor.authorFerrario, Valerioen_US
dc.contributor.authorPleiss, Jürgenen_US
dc.contributor.authorErtl, Thomasen_US
dc.contributor.editorKozlíková, Barbora and Linsen, Lars and Vázquez, Pere-Pau and Lawonn, Kai and Raidou, Renata Georgiaen_US
dc.date.accessioned2019-09-03T13:49:27Z
dc.date.available2019-09-03T13:49:27Z
dc.date.issued2019
dc.description.abstractWe present a novel abstract visualization for the binding sites of proteins. Binding sites play an essential role in enzymatic reactions and are, thus, often investigated in structural biology. They are typically located within cavities. The shape and properties of the cavity influence whether and how easily a substrate can reach the active site where the reaction is triggered. Molecular surface visualizations can help to analyze the accessibility of binding sites, but are typically prone to visual clutter. Our novel abstract visualization shows the cavity containing the binding site as well as the surface region directly surrounding the cavity entrance in a simplified manner. The resulting visualization resembles a hat, where the brim depicts the surrounding surface region and the crown the cavity. Hence, we dubbed our abstraction Molecular Sombrero, using the Spanish term for 'hat'. Our abstraction is less cluttered than traditional molecular surface visualizations. It highlights important parameters, like cavity diameter, by mapping them to the shape of the sombrero. The visual abstraction also facilitates an easy side-by-side comparison of different data sets. We show the applicability of our Molecular Sombreros to different real-world use cases.en_US
dc.description.sectionheadersMolecular Visualization (II)
dc.description.seriesinformationEurographics Workshop on Visual Computing for Biology and Medicine
dc.identifier.doi10.2312/vcbm.20191248
dc.identifier.isbn978-3-03868-081-9
dc.identifier.issn2070-5786
dc.identifier.pages225-237
dc.identifier.urihttps://doi.org/10.2312/vcbm.20191248
dc.identifier.urihttps://diglib.eg.org:443/handle/10.2312/vcbm20191248
dc.publisherThe Eurographics Associationen_US
dc.subjectHuman
dc.subjectcentered computing
dc.subjectScientific visualization
dc.subjectApplied computing
dc.subjectMolecular structural biology
dc.titleMolecular Sombreros: Abstract Visualization of Binding Sites within Proteinsen_US
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