Volume-rendering on a 3D hyperwall: A molecular visualization platform for research, education and outreach
- Middle Tennessee State University, Murfreesboro, TN (United States)
- NASA Ames Research Center (ARC), Moffett Field, Mountain View, CA (United States)
Here 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 4x4 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.
- Research Organization:
- Middle Tennessee State Univ., Murfreesboro, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- Grant/Contract Number:
- SC0005094
- OSTI ID:
- 1172307
- Alternate ID(s):
- OSTI ID: 1359359
- Report Number(s):
- DOE-MTSU-5094-9
- Journal Information:
- Journal of Molecular Graphics and Modelling, Vol. 70; ISSN 1093-3263
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity
|
journal | March 1984 |
Introduction: X-rays in Chemistry
|
journal | June 2001 |
Direct Imaging of Covalent Bond Structure in Single-Molecule Chemical Reactions
|
journal | May 2013 |
Volume rendering
|
journal | August 1988 |
Science in culture
|
journal | August 2001 |
Identification of molecular reactive sites with an interactive volume rendering tool
|
journal | April 2001 |
Similar Records
Computational modeling of drug-resistant bacteria. Final report
Recovery Act - An Interdisciplinary Program for Education and Outreach in Transportation Electrification