title: Volume-rendering on a 3D hyperwall: A molecular visualization platform for research, education and outreach.
abstract: We present a unique platform for molecular visualization and design that uses novel subatomic feature detection software in tandem with 3D hyperwall visualization technology. We demonstrate the fleshing-out of pharmacophores in drug molecules, as well as reactive sites in catalysts, focusing on subatomic features. Topological analysis with picometer resolution, in conjunction with interactive volume-rendering of the Laplacian of the electronic charge density, leads to new insight into docking and catalysis. Visual data-mining is done efficiently and in parallel using a 4×4 3D hyperwall (a tiled array of 3D monitors driven independently by slave GPUs but displaying high-resolution, synchronized and functionally-related images). The visual texture of images for a wide variety of molecular systems are intuitive to experienced chemists but also appealing to neophytes, making the platform simultaneously useful as a tool for advanced research as well as for pedagogical and STEM education outreach purposes.
authors.affiliation: Department of Chemistry and Center for Computational Science, Middle Tennessee State University, 1301 E. Main St., Murfreesboro, TN, USA. Electronic address: pmacdougall@mtsu.edu.
authors.forename: Preston J
authors.initials: PJ
authors.lastname: MacDougall
authors.affiliation: NASA Advanced Supercomputing Division, Ames Researc Center, Moffett Field, CA, USA. Electronic address: chris.henze@nasa.gov.
authors.forename: Christopher E
authors.initials: CE
authors.lastname: Henze
authors.affiliation: Department of Chemistry and Center for Computational Science, Middle Tennessee State University, 1301 E. Main St., Murfreesboro, TN, USA. Electronic address: avolkov@mtsu.edu.
authors.forename: Anatoliy
authors.initials: A
authors.lastname: Volkov
mesh_terms: D015195:Drug Design; D004493:Education; D021621:Imaging, Three-Dimensional / Q000379:methods*; D008958:Models, Molecular; D012106:Research; D055672:Static Electricity
keywords: Biomolecules; Catalysis; Chemistry; Drug design; STEM outreach; Visualization; Volume-rendering