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Michael Krone, Martin Falk, Thomas Ertl (Visualization Research Center, University of Stuttgart, Germany)
Visualization is an important tool to analyze biomolecular simulations. The size of the simulated systems is constantly increasing. Simulations consisting of hundreds of thousands of frames and several millions of atoms are not uncommon. To visualize these large structures efficiently, we focus on methods that show the data without precomputation, so the user can interact with the data in real time. Molecular surfaces are often useful to analyze proteins. The computation of these surfaces is, however, time-consuming. We developed two algorithms that use GPU computations to render dynamic molecular surfaces interactively for up to 10M atoms. We extended these methods to analyze the surface on the fly. Our algorithm monitors substrate channel formation, which affects binding site accessibility. The visual analysis of the data can be enhanced using advanced illumination and shading techniques. These methods not only create artistically pleasing images but also facilitate the perception of shapes and distances. Furthermore, we present an optimized method to render mesoscopic whole-cell simulations at atomistic detail. Our method can render more than 20 billion atoms interactively.