Watergate: Visual Exploration of Water Trajectories in Protein Dynamics

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dc.contributor.authorVad, Viktoren_US
dc.contributor.authorByška, Janen_US
dc.contributor.authorJurcík, Adamen_US
dc.contributor.authorViola, Ivanen_US
dc.contributor.authorGröller, Eduarden_US
dc.contributor.authorHauser, Helwigen_US
dc.contributor.authorMarques, Sérgio M.en_US
dc.contributor.authorDamborský, Jiříen_US
dc.contributor.authorKozlíková, Barboraen_US
dc.contributor.editorStefan Bruckner and Anja Hennemuth and Bernhard Kainz and Ingrid Hotz and Dorit Merhof and Christian Riederen_US
dc.date.accessioned2017-09-06T07:12:27Z
dc.date.available2017-09-06T07:12:27Z
dc.date.issued2017
dc.description.abstractThe function of proteins is tightly related to their interactions with other molecules. The study of such interactions often requires to track the molecules that enter or exit specific regions of the proteins. This is investigated with molecular dynamics simulations, producing the trajectories of thousands of water molecules during hundreds of thousands of time steps. To ease the exploration of such rich spatio-temporal data, we propose a novel workflow for the analysis and visualization of large sets of water-molecule trajectories. Our solution consists of a set of visualization techniques, which help biochemists to classify, cluster, and filter the trajectories and to explore the properties and behavior of selected subsets in detail. Initially, we use an interactive histogram and a time-line visualization to give an overview of all water trajectories and select the interesting ones for further investigation. Further, we depict clusters of trajectories in a novel 2D representation illustrating the flows of water molecules. These views are interactively linked with a 3D representation where we show individual paths, including their simplification, as well as extracted statistical information displayed by isosurfaces. The proposed solution has been designed in tight collaboration with experts to support specific tasks in their scientific workflows. They also conducted several case studies to evaluate the usability and effectiveness of our new solution with respect to their research scenarios. These confirmed that our proposed solution helps in analyzing water trajectories and in extracting the essential information out of the large amount of input data.en_US
dc.description.sectionheadersExploration and Visual Analysis
dc.description.seriesinformationEurographics Workshop on Visual Computing for Biology and Medicine
dc.identifier.doi10.2312/vcbm.20171235
dc.identifier.isbn978-3-03868-036-9
dc.identifier.issn2070-5786
dc.identifier.pages33-42
dc.identifier.urihttps://doi.org/10.2312/vcbm.20171235
dc.identifier.urihttps://diglib.eg.org:443/handle/10.2312/vcbm20171235
dc.publisherThe Eurographics Associationen_US
dc.titleWatergate: Visual Exploration of Water Trajectories in Protein Dynamicsen_US
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