Visualizing Movements of Protein Tunnels in Molecular Dynamics Simulations

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dc.contributor.authorKozlíková, Barboraen_US
dc.contributor.authorJurcík, Adamen_US
dc.contributor.authorBy ka, Janen_US
dc.contributor.authorStrnad, Ondrejen_US
dc.contributor.authorSochor, Jiríen_US
dc.contributor.editorIvan Viola and Katja Buehler and Timo Ropinskien_US
dc.date.accessioned2014-12-16T07:36:59Z
dc.date.available2014-12-16T07:36:59Z
dc.date.issued2014en_US
dc.description.abstractAnalysis and visualization of molecules and their structural features help biochemists and biologists to better understand protein behavior. Studying these structures in molecular dynamics simulations enhances this understanding. In this paper we introduce three approaches for animating specific inner pathways composed of an empty space between atoms, called tunnels. These tunnels facilitate the transport of small molecules, water solvent and ions in many proteins. They help researchers understand the structure-function relationships of proteins and the knowledge of tunnel properties improves the design of new inhibitors. Our methods are derived from selected tunnel representations when each stresses some of the important tunnel properties-width, shape, mapping of physico-chemical properties, etc. Our methods provide smooth animation of the movement of tunnels as they change their length and shape throughout the simulation.en_US
dc.description.seriesinformationEurographics Workshop on Visual Computing for Biology and Medicineen_US
dc.identifier.isbn978-3-905674-62-0en_US
dc.identifier.issn2070-5778en_US
dc.identifier.urihttps://doi.org/10.2312/vcbm.20141188en_US
dc.identifier.urihttps://diglib.eg.org/handle/10.2312/vcbm.20141188.097-106
dc.publisherThe Eurographics Associationen_US
dc.subjectI.3.7 [Computer Graphics]en_US
dc.subjectThree Dimensional Graphics and Realismen_US
dc.subjectAnimationVisible line/surface algorithmsen_US
dc.titleVisualizing Movements of Protein Tunnels in Molecular Dynamics Simulationsen_US
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VCBM 14: Eurographics Workshop on Visual Computing for Biology and Medicine