Researchers from Arizona State University’s School of Molecular Sciences have developed a new method for studying the slow, complex movements of proteins, according to a statement released on Mar. 27. The team, led by Associate Professor Matthias Heyden, published their findings in Science Advances.
Understanding how proteins move is important because these molecules play many roles in living cells, such as repairing tissues and driving metabolic reactions. Many proteins change shape slowly and in specific ways that affect how they function. Until now, most tools available to scientists could only predict fast and simple molecular motions.
Heyden said his group found a way to identify the slow rhythms that guide protein movement using short computer simulations lasting just billionths of a second. “In short, we resurrected a long-standing idea that conformational transitions in proteins are tied to low-frequency vibrations,” Heyden said about the team’s approach. He added: “We developed a method to identify these vibrations through natural fluctuations caused by molecular collisions. The natural motions stand out if analyzed with the right tools.” According to Heyden, knowing these low-frequency vibrations should allow scientists “to speed up the sampling of conformational transitions in molecular dynamics simulations.”
The researchers tested their method on five different proteins and used powerful graphics processors on ASU’s Sol supercomputer for rapid simulations. This allowed them to observe significant changes in protein shapes within less than a day—a process that previously took weeks or months.
This work could improve drug design by allowing scientists to create more dynamic proteins or drugs that target subtle internal communications within proteins—known as allosteric effects—which are difficult to study with traditional methods.
Arizona State University has been recognized for its innovative research environment; it was named number one in innovation for eight consecutive years by U.S. News & World Report according to Arizona State University.
In addition to its research achievements, ASU collaborates with technology startups such as Argos Vision on projects like smart traffic cameras designed to improve safety through data analysis according to a press release.
