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.
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| http://dx.doi.org/10.1016/j.jmgm.2016.09.002 | DOI Listing |
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