VCBM 19: Eurographics Workshop on Visual Computing for Biology and Medicine

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https://diglib.eg.org/handle/10.2312/2632802

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Browsing VCBM 19: Eurographics Workshop on Visual Computing for Biology and Medicine by Subject "Molecular structural biology"

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    Interactive CPU-based Ray Tracing of Solvent Excluded Surfaces
    (The Eurographics Association, 2019) Rau, Tobias; Zahn, Sebastian; Krone, Michael; Reina, Guido; Ertl, Thomas; Kozlíková, Barbora and Linsen, Lars and Vázquez, Pere-Pau and Lawonn, Kai and Raidou, Renata Georgia
    Depictions of molecular surfaces such as the Solvent Excluded Surface (SES) can provide crucial insight into functional molecular properties, such as the molecule's potential to react. The interactive visualization of single and multiple molecule surfaces is essential for the data analysis by domain experts. Nowadays, the SES can be rendered at high frame rates using shader-based ray casting on the GPU. However, rendering large molecules or larger molecule complexes requires large amounts of memory that has the potential to exceed the memory limitations of current hardware. Here we show that rendering using CPU ray tracing also reaches interactive frame rates without hard limitations to memory. In our results large molecule complexes can be rendered with only the precomputation of each individual SES, and no further involved representation or transformation. Additionally, we provide advanced visualization techniques like ambient occlusion opacity mapping (AOOM) to enhance the comprehensibility of the molecular structure. CPU ray tracing not only provides very high image quality and global illumination, which is beneficial for the perception of spatial structures, it also opens up the possibility to visualize larger data sets and to render on any HPC cluster. Our results demonstrate that simple instancing of geometry keeps the memory consumption for rendering large molecule complexes low, so the examination of much larger data is also possible.
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    Molecular Sombreros: Abstract Visualization of Binding Sites within Proteins
    (The Eurographics Association, 2019) Schatz, Karsten; Krone, Michael; Bauer, Tabea L.; Ferrario, Valerio; Pleiss, Jürgen; Ertl, Thomas; Kozlíková, Barbora and Linsen, Lars and Vázquez, Pere-Pau and Lawonn, Kai and Raidou, Renata Georgia
    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.