The Analysis of molecular structures plays an important role in biochemistry and pharmaceutics. Therefore, a lot of visualization techniques were developed, in which the illustration of molecular surfaces is particularly helpful. Furthermore, the computation of molecular paths is a large research area. These paths describes, for example, tracks of substrates to binding sites of proteins or paths of ions through molecules. But molecular simulations are currently not able to compute physical correct paths. In this project, we accelerate the computation as well as the visualization of molecular surfaces. Additionally, we compute geometrically correct molecular paths for spheres based on the van-der-Waals radii of the atoms. With specialized path visualization techniques, we achieve a fast interactive analysis of the molecular structure. Furthermore, the paths can be used to steer molecular docking simulations. Further information is available in the detailed project description.
Freie Universität Berlin, Theoretical Molecular Biophysics, AG Bondar (Ana-Nicoleta Bondar)