Molecules in Motion: APSU students harness VR to break ground in chemistry education

By: Colby Wilson April 18, 2024

From left: APSU students Calleway Schmidt, Owen Fink and Kaleb Scott collaborate on a VR-driven project to create a 3D library of chemical compounds. | Photo by Ally Shemwell

CLARKSVILLE, Tenn. – On the third floor of the Sundquist Science Center, a group of enterprising Austin Peay State University students are pushing the boundaries of virtual reality, one molecule at a time.

The pioneering project to create a 3D library of chemical compounds began as an offshoot of STEM Scholars - a program run by Drs. Anuradha Pathiranage and Mike Wilson - that gets aspiring researchers into the lab and working on projects from day one. Armed with a CoSTEM Innovative Teaching Mini-grant, the VR endeavor has evolved into its own independent study course, uniting three professors — Drs. Pathiranage (Department of Chemistry), Cody Covington (Department of Chemistry), and Saeed Samadi-Dana (Department of Computer Science) - in the pursuit of advancing VR technology within the College of STEM.

"Chemistry is a complex subject,” Pathiranage said. “We are looking at structures all the time, but usually in 2D. When students see the 3D structures, especially protein molecules and larger structures, they can understand the concept better. We have a lot of goals in the future; we are planning to do a library of compounds."

At the heart of this groundbreaking work is a dedicated team of students, each bringing their unique expertise to the virtual table. Owen Fink, Kaleb Scott and Peggy Lewis, all computer science majors, tackle the intricate world of programming and coding. Calleway Schmidt, an engineering physics student, meticulously documents the project's progress and will later run a graphic design team. Ashton Cromwell, a chemistry major, fields all chemistry-related inquiries, ensuring the scientific accuracy of their virtual creations.

"What I'm doing looks complicated, but it's really not," Fink said, gesturing to a complex diagram sprawled across a whiteboard. "Our program consists of three main factors: user interface, displaying data, and gathering information. Our end goal is mass spectrum, which is part of the interface, but before we can tackle that, we have to have a functional base."

The team's collaborative spirit is evident as they navigate the intricacies of each other's fields of study.

"It's a crash course in everyone else's discipline," Scott said. "We can resolve almost anything through communication, whether it's explaining from our computer science perspective what we're capable of doing or understanding what kind of features they want us to implement from a chemistry standpoint."

The VR project’s potential applications range from enhancing undergraduate chemistry education to facilitating advanced research in professional labs.

Dr. Anuradha Pathiranage, assistant professor of chemistry, works with students from the College of STEM on an interdisciplinary VR project. Pictured, from left: Pathiranage, Calleway Schmidt, Ashton Cromwell and Owen Fink. | Photo by Ally Shemwell

"You can draw a compound or molecule on the board, but it's flat," Scott explained. "With VR, we're seeing it the way we would actually see it in the real world because it makes use of both eyes so that you actually see everything in 3D.”

Scott said there are many molecules that have nearly identical chemical structures, making it hard to tell them apart on a 2D plane - but VR makes it much simpler.

“They look almost the same, except there's a certain spot that's turned differently, and it makes the composition completely different,” he said. “In 2D, it's difficult to tell the difference between the two things, but in 3D, it can be quite obvious."

The team's commitment to open-source development is a testament to their vision for the future of VR in academia. By hosting their code and documentation on GitHub, they aim to make their work accessible to a wider audience, inviting collaboration and spurring further innovation.

The project's debut at the recent National Social Science Association Conference in Las Vegas garnered significant attention and positive feedback. This first public presentation—which doubled as Scott’s first conference presentation—helped unlock new questions, answers and steps to add to the overall scope of the work.

As the team looks to the future, they remain committed to refining their VR application and exploring new avenues for growth. From implementing interactive features that allow users to manipulate molecules to generating complex mass spectrums, the possibilities are endless.

"We have a base we're working from now to figure out exactly what we're doing and adding in features that we want," Scott said. "We want to interact with molecules, break them apart and move them around as opposed to just generating them."

The project's interdisciplinary nature has not only fostered a deep appreciation for the interconnectedness of the students’ respective fields but also provided them with invaluable real-world experience. The collaborative lab environment mirrors the dynamics of a workplace where multiple departmental stakeholders blend their expertise to achieve a common goal.

Moreover, the students' roles on a project utilizing cutting-edge technology offer them opportunities to expand their skillsets within the project itself and as subject-matter experts, as exemplified by Scott’s presentation as an undergraduate at the Las Vegas conference.

"We began with a team that lacked a lot of experience in VR, in programming, in a lot of new technologies," Samadi-Dana said. "And now we have a team that has worked with the source controls, that knows how to use VR relatively well, how to program in C#. They have all these experiences now that otherwise they may not have had until after they graduated."

The project is still in its infancy—the alpha stage, as Kaleb puts it. But it's an alpha stage buoyed by possibility. Slipping the VR headset on, it's impossible not to be simultaneously impressed by what the team has accomplished and intrigued by the future possibilities. In empowering students to push the boundaries of what's possible and fostering collaboration across disciplines, APSU is positioning itself at the forefront of innovation in higher education.