Molecular Visualization at RENCI@UNC

Published: Thursday, June 11, 2009

The visualization resources at the RENCI Engagement Center at UNC provide powerful tools to assist researchers interested in molecular visualization.  The Showcase Dome and the TeleImmersion Room provide complimentary views of complex structures, each environment enabling a unique perspective.

The Showcase Dome is particularly suited to placing researchers inside a space.  When standing in the dome, the structures and forms displayed extend to the peripheral vision of viewers, immersing them in their data.  The dome provides a much greater field of view than a traditional flat-screen monitor, enabling researchers to see details of a molecule in context with surrounding structures and turn their heads to ‘look around’ the space.

This example show a single image from a time-series of benzene rings interacting in a water solution.  Researchers are able to move inside the simulation space to obtain a better understanding of the spatial relationships of the individual benze rings.  This visualization was a collaboration between Dr. David Borland of RENCI, Dr. Chi-Duen Poon of ITS Research Computing, and Dr. Edward Samulski of the Department of Chemistry.

Benzene simulation displayed in the Dome

Benzene simulation displayed in the Showcase Dome. Click for larger image.

The TeleImmersion room is being regularly used for molecular visualization. This ulta-high resolution stereo display provides a different experience than the dome.  Rather than immersing researchers in a complex molecule, the Teleimmersion display is well-suited to views from outside a structure, and utilzes stereo to give a 3D view.  In viewing molecular structures, stereo helps researchers discriminate data that has depth.

In this example, the same benzine simulation is viewed in TeleImmersion.  Researchers are not ‘inside’ of the molecules, however the 3D stereoscopic view enables improved understanding of complex structures.  In these examples, the data is the same, and each environment provides a useful visualization. The ability to move between different environments can inspire creativity and spur new insights.

Benzene simulation in TeleImmersion

Benzene simulation in TeleImmersion. Click for larger image.

In TeleImmersion, one of the most used molecular visualization tools is PyMOL, which has been recently configured for the stereo environment.  Researchers can bring in .pdb files with data of interest and use TeleImmersion to get a detailed 3D stereoscopic view.

PyMOL running in TeleImmersion

PyMOL running in TeleImmersion. Click for larger image.

Note that these resources are available to UNC Researchers!  Please contact the RENCI@UNC Engagement Center to schedule access to the room.  Engagement Center staff are here to help you get started, and can work with you on your visualization needs.  We are located on the south campus of UNC, near the UNC Hospitals complex.

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