New 3-D Software Promises to Engage Kids with Atoms

In the 15 years that Dr. Jeffry D. Madura has attended the University’s Summer Undergraduate Research Symposium, he hasn’t seen anything like it.

People literally lined up at the event just to immerse themselves in the 3-D molecular world of a virtual reality headset and an off-the-shelf computer. Madura, the Lambert F. Minucci Endowed Chair in Engineering and Computational Sciences, guided junior computer science major Brian Adams in developing software that showcases atoms in a 3-D environment, integrating with a virtual reality headset designed for at-home entertainment.

“Brian had a steady line of folks for over an hour,” said Madura.

Their work has resulted in a potential tool for teaching kids about molecular and atomic structure and dynamics, allowing them to virtually immerse themselves in the molecular environment that looks like a spectacular show. With Adams’ work, this scientific tool now can be attained at one-thousandth the cost of a typical room-sized, $300,000 visualization system with multiple projectors.

“No average school could afford that,” said Adams. “But they could afford $350 for each head-mounted device, and they already have computers.”

The goggle-like device that provides the 3-D vision, called an Oculus Rift, is a prototype created by some of the biggest names in the gaming industry and a $2.5 million Kickstarter campaign. Stereoscopic lenses inside curve to properly project on a flat screen. A computer-mounted camera tracks the user’s every turn, bringing the panoramic experience to life. Users can manipulate a molecule, identify what is binding where and see structures in a stunningly different way.

“The scientific tools, such as the Oculus Rift virtual reality headset, that we use to visualize the molecular world are typically driven by the gaming community,” said Madura, who also is co-editor of the Journal of Molecular Graphics and Modeling. “Brian is taking advantage of his interests, skills and knowledge of this new state-of-the-art virtual reality system to help us learn how the Oculus Rift can be used to interact and analyze the biomolecular systems that we simulate on supercomputers.”

For Adams, who used his gaming and algebraic skills to compute about 80 lines of programming per atom to keep the correct perspective and sense of scale, the highest compliment was other students asking him to put their projects in the Oculus Rift environment. (By the way, Pinipan, the largest molecule in his system, has about 27,000 atoms—but, thankfully, didn’t need to be rescaled.)

“There’s a lot of algebra, a lot of math in understanding how things turn and structures move,” Adams said.

Adams next hopes to advance hand commands that would allow users to “feel” molecules and to develop movie-like motion and stop-motion so that teachers could point out specific atoms and changes at different points in time.

“I want to inspire kids to become chemists and doctors,” Adams said.

Those interested in experiencing his software firsthand can check out Adams’ exhibit at the campus Tech Expo on Friday, Oct. 31, in the Union.