Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization

dc.contributor.authorByška, Janen_US
dc.contributor.authorTrautner, Thomasen_US
dc.contributor.authorMarques, Sérgio M.en_US
dc.contributor.authorDamborský, Jiříen_US
dc.contributor.authorKozlíková, Barboraen_US
dc.contributor.authorWaldner, Manuelaen_US
dc.contributor.editorGleicher, Michael and Viola, Ivan and Leitte, Heikeen_US
dc.date.accessioned2019-06-02T18:28:17Z
dc.date.available2019-06-02T18:28:17Z
dc.date.issued2019
dc.description.abstractAnalyzing molecular dynamics (MD) simulations is a key aspect to understand protein dynamics and function. With increasing computational power, it is now possible to generate very long and complex simulations, which are cumbersome to explore using traditional 3D animations of protein movements. Guided by requirements derived from multiple focus groups with protein engineering experts, we designed and developed a novel interactive visual analysis approach for long and crowded MD simulations. In this approach, we link a dynamic 3D focus+context visualization with a 2D chart of time series data to guide the detection and navigation towards important spatio-temporal events. The 3D visualization renders elements of interest in more detail and increases the temporal resolution dependent on the time series data or the spatial region of interest. In case studies with different MD simulation data sets and research questions, we found that the proposed visual analysis approach facilitates exploratory analysis to generate, confirm, or reject hypotheses about causalities. Finally, we derived design guidelines for interactive visual analysis of complex MD simulation data.en_US
dc.description.number3
dc.description.sectionheadersBiomedical Applications and Ray Tracing
dc.description.seriesinformationComputer Graphics Forum
dc.description.volume38
dc.identifier.doi10.1111/cgf.13701
dc.identifier.issn1467-8659
dc.identifier.pages441-453
dc.identifier.urihttps://doi.org/10.1111/cgf.13701
dc.identifier.urihttps://diglib.eg.org:443/handle/10.1111/cgf13701
dc.publisherThe Eurographics Association and John Wiley & Sons Ltd.en_US
dc.subjectHuman
dc.subjectcentered computing
dc.subjectScientific visualization
dc.subjectUser centered design
dc.titleAnalysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualizationen_US
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