All-atom simulations are crucial in biotechnology. In Pharmacology, for example, molecular knowledge of proteindrug
interactions is essential in the understanding of certain pathologies and in the development of improved drugs.
To achieve this detailed information, fast and enhanced molecular visualization is critical. Moreover, hardware and
software developments quickly deliver extensive data, providing intermediate results that can be analyzed by scientists
in order to interact with the simulation process and direct it to a more promising configuration. In this project we address the development of GPU-based illustrative visualization techniques, ambient occlusion and halo generation, to improve the comprehension of all-atom simulations. Since in those simulations the positions of atoms change at every time step, the use of precomputed structures is not possible. Our system generates both ambient occlusion and halos using an occupancy pyramid that is updated on the fly during simulation, allowing the real time rendering of simulation results at sustained high framerates.
Instant Illustrative Visualization of Molecular Simulations
Prof. Pere-Pau V?zquez, UPC Barcelona
Fr. 12.02.2016, 13:00 c.t., G29-335