Comparative Visualization of Molecular Surfaces Using Deformable Models

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dc.contributor.authorScharnowski, Katrinen_US
dc.contributor.authorKrone, Michaelen_US
dc.contributor.authorReina, Guidoen_US
dc.contributor.authorKulschewski, Tobiasen_US
dc.contributor.authorPleiss, Jürgenen_US
dc.contributor.authorErtl, Thomasen_US
dc.contributor.editorH. Carr, P. Rheingans, and H. Schumannen_US
dc.date.accessioned2015-03-03T12:34:43Z
dc.date.available2015-03-03T12:34:43Z
dc.date.issued2014en_US
dc.description.abstractThe comparison of molecular surface attributes is of interest for computer aided drug design and the analysis of biochemical simulations. Due to the non-rigid nature of molecular surfaces, partial shape matching is feasible for mapping two surfaces onto each other. We present a novel technique to obtain a mapping relation between two surfaces using a deformable model approach. This relation is used for pair-wise comparison of local surface attributes (e.g. electrostatic potential). We combine the difference value as well as the comparability as derived from the local matching quality in a 3D molecular visualization by mapping them to color. A 2D matrix shows the global dissimilarity in an overview of different data sets in an ensemble. We apply our visualizations to simulation results provided by collaborators from the field of biochemistry to evaluate the effectiveness of our results.en_US
dc.description.seriesinformationComputer Graphics Forumen_US
dc.identifier.issn1467-8659en_US
dc.identifier.urihttps://doi.org/10.1111/cgf.12375en_US
dc.publisherThe Eurographics Association and John Wiley and Sons Ltd.en_US
dc.titleComparative Visualization of Molecular Surfaces Using Deformable Modelsen_US
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33-Issue 3
EuroVis14: Eurographics Conference on Visualization