2024-2025: Computer software expands understanding in VMI chemistry: Cadets use the software Grand Prix for free

LEXINGTON, Va., December 1, 2024 – When the Nobel Prize winners were announced recently in Stockholm, Sweden, cheers rang out nearly 7,000 miles away from faculty members in the Department of Chemistry at the Virginia Military Institute. The excitement arose when three scientists won the prize for their work in computational design, a method that uses computer simulations to solve complex problems and was recently added to the curriculum of VMI’s chemistry department.

For more than a year, Col. Dan Harrison ’05, professor of chemistry, and his colleagues have been using the free research computer programs ORCA and ChimeraX, which use computer design to help cadets visualize molecules and develop basic chemistry skills. Faculty tested the software in the General Chemistry Laboratory (Gen-Chem) in spring 2023 and have since integrated it throughout the chemistry program to help cadets understand all aspects of chemistry. “We built the program intentionally, essentially like a scaffold. We utilize the numeracy skills that cadets learn at the beginning of their general education classes and build on them throughout the semester. We start with something simple and then expand it into something more complex. “So in each lab there is a very intentional lesson that we tie into the genetic chemistry course and build on the knowledge we learned the week before,” Harrison explained.

According to Lt. Col. Kevin Braun, associate professor, when the department initially looked at restructuring the genetic chemistry labs, it kept coming back to the idea of ​​transferable skills because genetic chemistry involves engineering, math, biology and physics. “It gives us an opportunity to show how we are all on the same page and how these issues use similar language and tools. The computational method allows us to support our approach rather than throwing a huge monolith of information at the cadets. We want you to understand, little by little, how this versatile tool can be used. At many universities, introductory courses simply repeat material covered in senior year, but we want to ensure that our first year courses have substance and are complementary. We want to supplement what the cadets learned in high school and prepare them to learn even more in the following years. Even students outside of our major are excited about the possibilities of chemistry, and the fact that biology students want to work on computer projects has made a very exciting contribution to this outcome,” Braun said.

Maj. Caleb Brown, assistant professor, added that Orca and ChimeraX give cadets self-determination. “They now have the software on their laptops and can use it for whatever they want. So when we’re going through things in class and they have a question about what a molecule or structure looks like, they have the opportunity to create a 3D model that they can interact with.”

Maj. Christopher Shingledecker, assistant professor, noted that the programs are very useful for astrochemistry. “We study molecules that exist in space, many of which are so reactive that they don’t want to exist on Earth. Even in the laboratory, when we try to recreate the conditions in space, it can be very difficult to make some of these molecules. When it comes to calculations, however, there are no limits to how we can create them and study them in detail. Another advantage of the Orca and ChimeraX programs is that they are truly research-level tools used by top research groups around the world in their work. Often students can only work with “toy versions” of the kinds of programs that researchers actually use in cutting-edge work. But what the cadets use is the real thing. It’s like getting a Formula 1 racing car for free.”

Nicolas Hale, 26, a chemistry student from Alexandria, Virginia, explained that Orca is an incredibly powerful tool for computational analysis. “It helped me to obtain valuable data for my research over the summer. ORCA also provides valuable data in numerous applications for students who have difficulty with chemistry.”

In keeping with its forward-thinking and providing its cadets with tools to compete in the ever-expanding field, the Chemistry Department will soon receive a high-performance workstation or mini-supercomputer capable of intensive calculations and the will enable cadets to go beyond Recognize the limits of the computing power of their laptops and prepare them for connection to larger and more powerful high-performance computing systems.

Marianne Haus
Communication & Marketing
VIRGINIA MILITARY INSTITUTE