A breakthrough in high-performance computing (HPC) and quantum chemistry, driven by the world’s fastest supercomputer, is poised to revolutionize drug discovery, offering novel ways to target a wide range of diseases. The research, led by Associate Professor Giuseppe Barca from the University of Melbourne, represents a major leap in modeling biological systems at a quantum level, allowing for unprecedented precision in drug behavior simulation.

The project, which took over four years of research, brought together a multidisciplinary team from Oak Ridge National Laboratory, AMD, and the deep-tech startup QDX. By leveraging the incredible computational power of the Frontier supercomputer at the Oak Ridge Leadership Computing Facility in Tennessee, the team developed groundbreaking software capable of predicting the chemical reactions and molecular behaviors of systems with hundreds of thousands of atoms. This marks a new benchmark in computational chemistry, delivering highly accurate simulations that will transform how drugs are designed and tested.

At the heart of the innovation is the ability to simulate molecular systems with quantum-level precision, a feat previously unattainable. These simulations now enable scientists to observe the complex movements of drugs within biological systems, including critical quantum mechanical properties like bond formation and breaking, which are essential for assessing drug efficacy.

“This breakthrough lets us simulate drug interactions with such high precision that it rivals real-world experiments,” said Associate Professor Barca. “We can now observe not only how a drug moves but how its quantum properties evolve over time, which is crucial for designing more effective treatments.”

A key challenge in drug discovery is the fact that over 80% of disease-causing proteins cannot be treated with existing drugs, and only about 2% of known drugs effectively target proteins. Current methods are limited in their ability to accurately model these interactions, but this quantum-powered approach offers new capabilities, providing insights that weren’t possible with traditional computational chemistry. Researchers can now compute drug molecule affinity for specific disease targets, such as genetically mutated proteins, with unprecedented accuracy. This allows for better predictions of drug potency and effectiveness.

The Frontier supercomputer, capable of performing over a quintillion calculations per second, has set the stage for this breakthrough. “This is precisely why Frontier was built—to tackle society’s most complex challenges,” said Dmytro Bykov, a computational chemist at Oak Ridge National Laboratory. “Breaking the exascale barrier opens up a world of possibilities, allowing us to approach these problems with a level of sophistication and speed that was unimaginable before.”

The simulations compute a drug molecule’s affinity for its target, providing highly detailed insights into the strength of the bond between the drug and a disease-causing protein. Such precision has not only accelerated the process of evaluating existing drugs but also offers a powerful tool for developing new therapeutics. This opens up possibilities for treating diseases previously deemed untreatable.

In addition to the academic and research contributions, the project is already gaining traction in the industry. QDX, co-founded by Associate Professor Barca in 2023, has begun applying these quantum simulations to accelerate drug design. The company has secured commercial partnerships with pharmaceutical companies and tech startups across Australia, Singapore, and the U.S.

“At QDX, we’re incredibly excited to be transforming this scientific innovation into a user-friendly platform that accelerates drug discovery,” said Loong Wang, CEO of QDX. “This technology allows for faster, cheaper development of new drugs, and we hope it will lead to breakthroughs in treating diseases that have remained beyond reach.”

AMD played a crucial role by providing the cutting-edge hardware necessary to power these quantum simulations. “We’re thrilled to see AMD’s technology enabling such transformative breakthroughs in medical research,” said Dr. Jakub Kurzak, principal member of AMD’s technical staff. “Our high-performance computing capabilities are delivering the performance needed to model complex molecular systems with unprecedented accuracy.”

The potential impact of this breakthrough extends far beyond drug discovery. As Associate Professor Barca noted, “We’re only scratching the surface of what exascale computing can achieve. This is just the beginning of a new era in computational science, and the possibilities are truly limitless.”

This advancement not only paves the way for more effective drug discovery but also sets a new standard for scientific research using quantum chemistry and high-performance computing. By combining the power of quantum mechanics with HPC, the research opens up new possibilities in fields ranging from materials science to biophysics, setting the stage for future innovations that will continue to reshape our understanding of the molecular world.

As the exascale era unfolds, this breakthrough is poised to transform the pharmaceutical landscape, speeding up drug development and offering new therapeutic opportunities that were once thought impossible.