Speaker: Michael Krone (VISUS, University of Stuttgart)
Molecular dynamics simulations allow scientists to run virtual experiments that can even reproduce the interactions in molecular systems with previously unknown behavior. That is, these simulations provide us with a “Computational Microscope” that enables studying the dynamic behavior of proteins and other biomolecules down to individual atoms. Interactive visualization is an essential part of this Computational Microscope, since it allows domain experts to explore the results of their simulations. Direct visualizations of the data using established molecular models show the dynamics of the simulated molecules. While such direct visualizations can already reveal many interesting processes, interactive analysis can further enhance the exploratory data analysis with the results of feature extractions. In my talk, I will discuss algorithms for direct molecular visualization as well as several examples of interactive visual analysis methods for biomolecular simulation data, including real-time cavity detection algorithms and comparative visualizations. I will also present actual use cases where interactive visual analysis led to the discovery of unexpected phenomena in the simulated molecular systems.