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@article{1521596, author = {Byška, Jan and Trautner, Thomas and Marques, Sérgio Manuel and Damborský, Jiří and Kozlíková, Barbora and Waldner, Manuela}, article_number = {3}, doi = {http://dx.doi.org/10.1111/cgf.13701}, keywords = {Molecular Visualization;Design Studies;Focus + Context Techniques}, language = {eng}, issn = {0167-7055}, journal = {Computer Graphics Forum}, title = {Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization}, url = {http://dx.doi.org/10.1111/cgf.13701}, volume = {38}, year = {2019} }
TY - JOUR ID - 1521596 AU - Byška, Jan - Trautner, Thomas - Marques, Sérgio Manuel - Damborský, Jiří - Kozlíková, Barbora - Waldner, Manuela PY - 2019 TI - Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization JF - Computer Graphics Forum VL - 38 IS - 3 SP - 441-453 EP - 441-453 PB - Wiley-Blackwell SN - 01677055 KW - Molecular Visualization;Design Studies;Focus + Context Techniques UR - http://dx.doi.org/10.1111/cgf.13701 L2 - http://dx.doi.org/10.1111/cgf.13701 N2 - 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. ER -
BYŠKA, Jan, Thomas TRAUTNER, Sérgio Manuel MARQUES, Jiří DAMBORSKÝ, Barbora KOZLÍKOVÁ a Manuela WALDNER. Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization. \textit{Computer Graphics Forum}. Wiley-Blackwell, 2019, roč.~38, č.~3, s.~441-453. ISSN~0167-7055. Dostupné z: https://dx.doi.org/10.1111/cgf.13701.
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