A major breakthrough in high-performance computing (HPC) and quantum chemistry, powered by the world’s fastest supercomputer and cutting-edge technology, is set to revolutionize drug discovery and open up new avenues to target a range of diseases.
Led by a theorist and HPC expert from the University of Melbourne Associate Professor Giuseppe BarcaA research team has performed the first quantum simulation of biological systems at a scale needed to accurately model drug performance.
Using the unprecedented “exascale” power of the Border supercomputer at the Oak Ridge Executive Computer Center In Tennessee, USA, the team has developed revolutionary software capable of accurately predicting chemical reactions and physical properties of molecular systems comprising up to hundreds of thousands of atoms – providing highly accurate predictions of molecular behaviour and setting a new benchmark in computational chemistry.
The project brought together expertise in chemistry, drug discovery, quantum mechanics and supercomputing, with Oak Ridge National Laboratory, leading semiconductor company AMD and a high-tech start-up QDX collaborate on the project.
The result of more than four years of unprecedented research, this breakthrough enables the study of biomolecular-scale systems with quantum-level precision for the first time. This cutting-edge simulation capability allows these systems to be observed and understood with unprecedented detail, which is essential for improving the evaluation of traditional drugs and designing new therapies that interact more effectively with targeted biological systems.
“This advance allows us to simulate the behavior of a drug with a precision that rivals physical experiments. We can now observe not only the movement of a drug, but also its quantum mechanical properties, such as bond breaking and formation, over time in a biological system. This is essential for assessing drug viability and designing new treatments,” said Associate Professor Barca.
Today, over 80% of disease-causing proteins cannot be treated with existing drugs, and only 2% work with known drugs. This shows how limited current methods are. Advanced quantum mechanics and HPC are expanding the computational toolkit for drug discovery, delivering unprecedented levels of speed and accuracy at a biologically relevant scale. Importantly, they are also providing insights and capabilities previously unattainable with traditional computational chemistry to uncover new ways to modulate targets of therapeutic interest and expand the number of disease targets for which effective therapies are available.
Simulations calculate the affinity of a drug molecule for a specific target, such as a genetically mutated protein that causes a disease. Algorithms then calculate the drug’s efficacy by assessing the strength of the binding between the drug and the target, thereby demonstrating the drug’s potency. To effectively test a drug using quantum simulation, the biological model system must integrate thousands of atoms.
“This is precisely why we created Frontier: to tackle larger, more complex problems facing society,” said Dmytro Bykov, a computational chemist at Oak Ridge National Laboratory. “By breaking the exascale barrier, these simulations are propelling our computing capabilities into a whole new world of possibilities with unprecedented levels of sophistication and radically faster solution times – and this is just the beginning of the exascale era.”
Dr. Jakub Kurzak, AMD Senior Technical Staff Member and AMD Representative at Oak Ridge National Laboratory, said, “We are excited to see AMD’s high-performance computing technologies enable exascale scientific breakthroughs in medical research and deliver the computational performance needed to accurately model the extremely complex physics of molecular systems for drug discovery.”
Loong Wang, Co-Founder and CEO of QDX, said: “At QDX, we are excited to translate breakthrough scientific advances into a powerful, user-friendly platform that accelerates and improves drug discovery and enables new types of treatments. Our advanced quantum simulations have set a new benchmark for accuracy at biologically relevant scales. We hope this technology will enable the development of new drugs faster and more cost-effectively, and for diseases that have been too difficult to treat until now.”
Associate Professor Barca, based in the School of Computer Science and Information Systems in the Faculty of Engineering and Information Technology, was appointed by The Australian as one of the countries of Australia Top 250 Researchers in 2024.
In 2023, he co-founded QDX, which is already using high-performance quantum simulations to accelerate the design of new therapies. QDX has commercial agreements with pharmaceutical companies and technology start-ups in Australia, Singapore and the United States.
“Thanks to new computing and software capabilities that enable precise modeling at the quantum mechanical level, we can achieve predictive accuracy close to experimental results. These calculations were completely unfeasible just a few years ago,” said Associate Professor Barca.
More information is available here.