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    • Volume 38 (2019)
    • 38-Issue 3
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    Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization

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    Date
    2019
    Author
    Byška, Jan
    Trautner, Thomas
    Marques, Sérgio M.
    Damborský, Jiří
    Kozlíková, Barbora
    Waldner, Manuela
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    Abstract
    Analyzing 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.
    BibTeX
    @article {10.1111:cgf.13701,
    journal = {Computer Graphics Forum},
    title = {{Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization}},
    author = {Byška, Jan and Trautner, Thomas and Marques, Sérgio M. and Damborský, Jiří and Kozlíková, Barbora and Waldner, Manuela},
    year = {2019},
    publisher = {The Eurographics Association and John Wiley & Sons Ltd.},
    ISSN = {1467-8659},
    DOI = {10.1111/cgf.13701}
    }
    URI
    https://doi.org/10.1111/cgf.13701
    https://diglib.eg.org:443/handle/10.1111/cgf13701
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    Eurographics Association copyright © 2013 - 2021 
    Send Feedback | Contact - Imprint | Data Privacy Policy | Disable Google Analytics
    Theme by @mire NV
    System hosted at  Graz University of Technology.
    TUGFhA