3D models, like this one, are created using ChimeraX and ORCA with their experimental results.—Photo illustration courtesy of Maj. Caleb Brown, Ph.D.
When the Nobel Prize winners were announced recently in Stockholm, Sweden, a cheer went up nearly 7,000 miles away from faculty members in the VMI Department of Chemistry. The excitement arose when three scientists won the award for their work with computational design, a method that uses computer simulations to help solve complex problems and one that has lately been incorporated into the curriculum of VMI’s chemistry department.
For over a year, Col. Dan Harrison ’05, Ph.D., professor of chemistry, and his colleagues have been using the free research-grade computer programs ORCA and ChimeraX, which use computational design to help cadets visualize molecules and develop fundamental chemistry skills. The faculty piloted the software in the general chemistry lab in spring 2023 and have since been integrating it throughout the chemistry program, assisting the cadets in understanding all aspects of chemistry. “We have been intentional in building the program, essentially like scaffolding. We are taking the computational skills the cadets learn early in their general classes and building them throughout the semester. We begin with something simple and then expand into something more complex. So, in each lab, there’s a very intentional lesson that we tie back to the general chem class and build on the knowledge learned the week before,” explained Harrison.
According to Lt. Col. Kevin Braun, Ph.D., associate professor, when the department originally looked at restructuring the general chem labs, they kept coming back to the idea of transferable skills because general chem incorporates engineering, math, biology, and physics. “It gives us an opportunity to show how we’re all united, how these subjects use similar language and tools. The computational method allows us to scaffold our approach rather than throw a giant monolith of information at the cadets. We want them to understand, piece by piece, how this multifaced tool can be applied. In many colleges, introductory courses simply review material covered in high school, but we want to make sure our first-year courses have substance and are additive. We want to add to what the cadets learned in high school and set them up to learn even more in subsequent years. Even students outside our major get excited about what chemistry can provide, and having biology students wanting to do computational projects has been a very exciting piece of this outcome,” said Braun.
Maj. Caleb Brown, Ph.D., assistant professor, added that ORCA and ChimeraX give cadets empowerment. “They now have the software on their laptops and are free to use it for whatever they want. So, as we’re going through things in class, and they have a question regarding what a molecule or a structure looks like, they have the ability to build a 3D model with which they can interact.”
Maj. Christopher Shingledecker, Ph.D., assistant professor, noted the programs are very useful for astrochemistry. “We study molecules that exist in space, many of which are so reactive, they don’t want to exist on Earth. Even in the laboratory, when we try to replicate conditions in space, some of these molecules can be very difficult to make. With computations, though, we’re unlimited in our ability to build them and study them in detail. Another advantage of the ORCA and ChimeraX programs is that they are real research-grade tools, with top research groups around the world using them for their work. Oftentimes, students only get to work with ‘toy’ versions of the kinds of programs researchers actually use in cutting-edge work. But what the cadets are using is the real thing. It’s like getting a Formula 1 race car for free.”
Cadet Nicolas Hale ’26, a chemistry major from Alexandria, Virginia, stated that ORCA is an incredibly powerful tool for computational analysis. “For my research over the summer, it assisted in obtaining valuable data. ORCA also provides valuable data in numerous applications for students struggling in chemistry.”
In keeping with their forward thinking and providing tools for their cadets to keep up in the ever-expanding field, the chemistry department will soon get a high-performance workstation, or mini supercomputer, capable of intensive calculations, which will allow the cadets to go beyond the limits of the computational power of their laptops and prepare them for interfacing with larger and more powerful high-performance computing systems.
Editor's Note: Story originally published by Virginia Military Institute.
