Talks and Poster Presentations (with Proceedings-Entry):
V. Vad, J. Byska, A. Jurcik, I. Viola, E. Gröller, H. Hauser, B. Kozlikova et al.:
"Watergate: Visual Exploration of Water Trajectories in Protein Dynamics";
Talk: Workshop on Visual Computing for Biomedicine (VCBM),
- 2017-09-08; in: "Eurographics Workshop on Visual Computing for Biology and Medicine 2017",
The function of proteins is tightly related to their interactions with other molecules. The study of such interactions often requires to track the molecules that enter or exit specific regions of the proteins. This is investigated with molecular dynamics simulations, producing the trajectories of thousands of water molecules during hundreds of thousands of time steps. To ease the exploration of such rich spatio-temporal data, we propose a novel workflow for the analysis and visualization of large sets of water-molecule trajectories. Our solution consists of a set of visualization techniques, which help biochemists to classify, cluster, and filter the trajectories and to explore the properties and behavior of selected subsets in detail. Initially, we use an interactive histogram and a time-line visualization to give an overview of all water trajectories and select the interesting ones for further investigation. Further, we depict clusters of trajectories in a novel 2D representation illustrating the flows of water molecules. These views are interactively linked with a 3D representation where we show individual paths, including their simplification, as well as extracted statistical information displayed by isosurfaces. The proposed solution has been designed in tight collaboration with experts to support specific tasks in their scientific workflows. They also conducted several case studies to evaluate the usability and effectiveness of our new solution with respect to their research scenarios. These confirmed that our proposed solution helps in analyzing water trajectories and in extracting the essential information out of the large amount of input data.
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
Electronic version of the publication:
Created from the Publication Database of the Vienna University of Technology.