MolPathFinder: Interactive Multi-Dimensional Path Filtering of Molecular Dynamics Simulation Data

dc.contributor.authorAlharbi, Naifen_US
dc.contributor.authorLaramee, Robert S.en_US
dc.contributor.authorChavent, Matthieuen_US
dc.contributor.editorCagatay Turkay and Tao Ruan Wanen_US
dc.date.accessioned2016-09-15T09:05:50Z
dc.date.available2016-09-15T09:05:50Z
dc.date.issued2016
dc.description.abstractMolecular Dynamics Simulations (MDS) play an important role in the field of computational biology. The simulations produce large high-dimensional, spatio-temporal data describing the motion of atoms and molecules. A central challenge in the field is the extraction and visualization of useful behavioral patterns from these simulations. Many visualization tools have been proposed to help computational biologists gain insight into MDS data. While recent developments focused on accelerating and optimising the rendering, it is still necessary to design new metaphors to better understand and filter MDS datasets. In this article, we are describing a set of tools to interactively filter and highlight dynamic and complex paths constituted by motions of molecules. In collaboration with computational biologists, we have tested our approach on large-scale, real data. Based on the user's feedback, our program helped scientists to navigate more easily through their dataset and isolate interesting patterns. Furthermore, our approach was useful to investigate both local and global behavior of molecular motions.en_US
dc.description.sectionheadersVisualisation Techniques
dc.description.seriesinformationComputer Graphics and Visual Computing (CGVC)
dc.identifier.doi10.2312/cgvc.20161289
dc.identifier.isbn978-3-03868-022-2
dc.identifier.issn-
dc.identifier.pages9-16
dc.identifier.urihttps://doi.org/10.2312/cgvc.20161289
dc.identifier.urihttps://diglib.eg.org:443/handle/10.2312/cgvc20161289
dc.publisherThe Eurographics Associationen_US
dc.subjectScientific visualization [Human
dc.subjectcentered computing]
dc.subjectApplied computing
dc.subjectMolecular evolution
dc.titleMolPathFinder: Interactive Multi-Dimensional Path Filtering of Molecular Dynamics Simulation Dataen_US
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