Volume-rendering on a 3D hyperwall: A molecular visualization platform for research, education and outreach

[Display omitted] •A molecular visualization platform is presented that utilizes 3D-Hyperwall technology.•Sub-atomic feature detection in molecular charge distributions helps explain reactivity.•Attractive and physically meaningful models of molecules improve accessibility. We present a unique platf...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2016-11, Vol.70, p.1-6
Main Authors: MacDougall, Preston J., Henze, Christopher E., Volkov, Anatoliy
Format: Article
Language:English
Subjects:
Arrays
ATOMIC AND MOLECULAR PHYSICS
Biomolecules
Catalysis
Chemistry
Drug Design
Education
Imaging, Three-Dimensional - methods
MATHEMATICS AND COMPUTING
Models, Molecular
Platforms
Static Electricity
STEM outreach
Surface layer
Texture
Visualization
Volume-rendering
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Summary:[Display omitted] •A molecular visualization platform is presented that utilizes 3D-Hyperwall technology.•Sub-atomic feature detection in molecular charge distributions helps explain reactivity.•Attractive and physically meaningful models of molecules improve accessibility. 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.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2016.09.002