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Many biochemical and biomedical applications like protein engineering or drug design are concerned with finding functionally similar proteins, however, this remains to be a challenging task. We present a new imaged-based approach for identifying and visually comparing proteins with similar function that builds on the hierarchical clustering of Molecular Surface Maps. Such maps are two-dimensional representations of complex molecular surfaces and can be used to visualize the topology and different physico-chemical properties of proteins. Our method is based on the idea that visually similar maps also imply a similarity in the function of the mapped proteins. To determine map similarity we compute descriptive feature vectors using image moments, color moments, or a Convolutional Neural Network and use them for a hierarchical clustering of the maps. We show that image similarity as found by our clustering corresponds to functional similarity of mapped proteins by comparing our results to the BRENDA database, which provides a hierarchical function-based annotation of enzymes. We also compare our results to the TM-score, which is a similarity value for pairs of arbitrary proteins. Our visualization prototype supports the entire workflow from map generation, similarity computing to clustering and can be used to interactively explore and analyze the results., Eurographics Workshop on Visual Computing for Biology and Medicine, Proteins, 103, 114, Karsten Schatz, Florian Frieß, Marco Schäfer, Thomas Ertl, and Michael Krone, CCS Concepts: Human-centered computing --> Dendrograms; Scientific visualization; Applied computing --> Bioinformatics

We present a novel abstract visualization for the binding sites of proteins. Binding sites play an essential role in enzymatic reactions and are, thus, often investigated in structural biology. They are typically located within cavities. The shape and properties of the cavity influence whether and how easily a substrate can reach the active site where the reaction is triggered. Molecular surface visualizations can help to analyze the accessibility of binding sites, but are typically prone to visual clutter. Our novel abstract visualization shows the cavity containing the binding site as well as the surface region directly surrounding the cavity entrance in a simplified manner. The resulting visualization resembles a hat, where the brim depicts the surrounding surface region and the crown the cavity. Hence, we dubbed our abstraction Molecular Sombrero, using the Spanish term for 'hat'. Our abstraction is less cluttered than traditional molecular surface visualizations. It highlights important parameters, like cavity diameter, by mapping them to the shape of the sombrero. The visual abstraction also facilitates an easy side-by-side comparison of different data sets. We show the applicability of our Molecular Sombreros to different real-world use cases., Eurographics Workshop on Visual Computing for Biology and Medicine, Molecular Visualization (II), 225, 237, Karsten Schatz, Michael Krone, Tabea L. Bauer, Valerio Ferrario, Jürgen Pleiss, and Thomas Ertl, CCS Concepts: Human-centered computing --> Scientific visualization; Applied computing --> Molecular structural biology

Physikalische Simulationen des Universums generieren immer mehr Daten. Insbesondere Simulationen Dunkler Materie und der von dieser ausgebildeten Strukturen sind dabei sehr beliebt, da sie Aufschluss über die Historie des Weltalls geben. Zur Analyse dieser Simulationen ist es wichtig, über geeignete Mittel zu verfügen, die die schiere Datenmenge handhabbar machen. Visualisierungen der Simulationsresultate sind hierfür ein geeignetes Mittel. Ziel dieser Arbeit ist es, zum einen so genannte Halos, also Bereiche, in der die Dunkle Materie dicht gepackt ist, zu erkennen und diese zum anderen zu visualisieren. Während für die reine Dunkle Materie relativ viele Verfahren existieren, diese darzustellen, sind die Anwendungen speziell für Halos weniger häufig. Diese Arbeit konzentriert sich daher vor allem auf die Visualisierung der Halos und deren Bewegungen im Verlauf der Simulationen. Hierfür werden verschiedenste Techniken verwendet, um Interaktivität zumindest bei der Betrachtung kleinerer Datensätze zu erreichen.