High quality illustrative effects for molecular rendering. (February 2016)

• Record Type: Journal Article
• Authors: Hermosilla, P.; Guallar, V.; Vinacua, A.; Vázquez, P.P.
• Is Part Of: Computers & graphics. Volume 54(2016)
• Page Start: 113
• Page End: 120
• Publication Date: 2016-02
• Subjects: Molecular visualization -- Ambient occlusion -- Halos; Computer graphics -- Periodicals; 006.6
• DOI: 10.1016/j.cag.2015.07.017
• Languages: English
• ISSNs: 0097-8493

Abstract

Abstract: All-atom simulations are crucial in biotechnology. In Pharmacology, for example, molecular knowledge of protein-drug 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 paper we present a GPU-friendly data structure for real-time illustrative visualization of all-atom simulations. Our system generates both ambient occlusion and halos using an occupancy pyramid that needs no precalculation and that is updated on the fly during simulation, allowing the real time rendering of simulation results at sustained high framerates. Abstract : Graphical abstract: Abstract : Highlights: An algorithm for rendering complex, dynamic molecules at interactive frame rates. Renders high and low frequency ambient occlusion shading. Our algorithms can be applied to Space-filling and Ball and Stick models.