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dc.contributor.authorLichtenberg, Nilsen_US
dc.contributor.authorMenges, Raphaelen_US
dc.contributor.authorAgeev, Vladimiren_US
dc.contributor.authorGeorge, Ajay Abisheck Paulen_US
dc.contributor.authorHeimer, Pascalen_US
dc.contributor.authorImhof, Dianaen_US
dc.contributor.authorLawonn, Kaien_US
dc.contributor.editorJeffrey Heer and Heike Leitte and Timo Ropinskien_US
dc.description.abstractThe surface of a molecule holds important information about the interaction behavior with other molecules. In dynamic folding or docking processes, residues of amino acids with different properties change their position within the molecule over time. The atoms of the residues that are accessible to the solvent can directly contribute to binding interactions, while residues buried within the molecular structure contribute to the stability of the molecule. Understanding patterns and causality of structural changes is important for experts in the pharmaceutical domain, e.g., in the process of drug design. We apply an iterative computation of the Solvent Accessible Surface in order to extract virtual layers of a molecule. The extraction allows to track the movement of residues in the body of the molecule, with respect to the distance of the residue to the surface or the core during dynamics simulations. We visualize the obtained layer information for the complete time span of the molecular dynamics simulation as a 2D-map and for individual time-steps as a 3D-representation of the molecule. The data acquisition has been implemented alongside with further analysis functionality in a prototypical application, which is available to the public domain. We underline the feasibility of our approach with a study from the pharmaceutical domain, where our approach has been used for novel insights into the folding behavior of μ-conotoxins.en_US
dc.publisherThe Eurographics Association and John Wiley & Sons Ltd.en_US
dc.subjectCCS Concepts Human
dc.subjectcentered computing
dc.subjectScientific visualization
dc.subjectInformation visualization
dc.subjectInformation systems ! Chemical and biochemical retrieval
dc.subjectApplied computing
dc.subjectMolecular structural biology
dc.titleAnalyzing Residue Surface Proximity to Interpret Molecular Dynamicsen_US
dc.description.seriesinformationComputer Graphics Forum
dc.description.sectionheadersBiological Visualization

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  • 37-Issue 3
    EuroVis 2018 - Conference Proceedings

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