A breakthrough in high-performance computing and quantum chemistry, powered by the world’s fastest supercomputer and leading-edge technology, is expected to revolutionize drug discovery and open new ways to target a range of diseases.
Led by an expert in high-performance computing theory at the University of Melbourne Associate Professor Giuseppe BarcaA research team has achieved the first quantum simulation of biological systems at the scale needed to accurately model drug performance.
Harness the unprecedented exascale power of border supercomputer in Oak Ridge Leadership Computing Center In Tennessee, USA, the team has developed a pioneering program that can accurately predict the chemical reactions and physical properties of molecular systems comprising up to hundreds of thousands of atoms – providing highly accurate predictions of molecular behavior and setting a new standard in computational chemistry.
The project brings together expertise in chemistry, drug discovery, quantum mechanics and supercomputing, with Oak Ridge National Laboratory, leading semiconductor company AMD and a deep tech startup. QDX Project collaboration.
This breakthrough, the result of more than four years of record-breaking research, allows systems at the scale of biomolecules to be studied at quantum level resolution for the first time ever. This advanced simulation capability enables these systems to be observed and understood in unprecedented detail, which is crucial for improving the evaluation of conventional drugs and designing new therapies that interact more effectively with their target biological systems.
“This breakthrough allows us to simulate drug behavior with an accuracy that rivals physical experiments,” said Professor Barka. “We can now observe not only the movement of the drug but also its quantum mechanical properties, such as bond breaking and forming, over time in a biological system. This is vital for assessing drug viability and designing new treatments.”
Today, more than 80% of disease-causing proteins cannot be treated with existing drugs, and only 2% can be treated with known drugs. This illustrates the limitations of current approaches. Advanced quantum mechanics and high-performance computing are expanding the computational toolkit for drug discovery, providing unprecedented levels of speed and accuracy at a biologically relevant scale. Importantly, they are also providing insights and capabilities not previously possible using traditional computational chemistry, opening up new avenues for modifying targets of therapeutic interest and expanding the number of disease targets for which effective therapies are available.
The simulations calculate how well a drug molecule is attracted to a specific target, such as a genetically mutated protein that causes disease. Algorithms then calculate the drug’s effectiveness by assessing the strength of the bond between the drug and the target, which indicates the drug’s effectiveness. To effectively test a drug through quantum simulation, a biological model system must incorporate thousands of atoms.
“This is exactly why we built Frontier, to tackle the biggest, most complex problems facing society,” said Dmitry Bykov, a computational chemist at Oak Ridge National Laboratory. “By breaking the exascale barrier, this simulation pushes our computing capabilities into a whole new realm of possibilities with unprecedented levels of complexity and radically faster solution times—and this is just the beginning of the exascale era.”
“We are excited to see AMD’s high-performance computing technologies enable advanced science in medical research and provide the computational performance to accurately model the highly complex physics of molecular systems for drug discovery,” said Dr. Jakub Kurzak, a lead member of AMD’s technical team and AMD representative at Oak Ridge National Laboratory.
“At QDX, we are excited to translate groundbreaking scientific advances into a powerful, easy-to-use platform that accelerates and enhances drug discovery and enables new types of therapies,” said Long Wang, co-founder and CEO of QDX. “Our advanced quantum simulations have set a new standard for accuracy at biologically relevant scales. We hope this technology will enable the development of new drugs faster and cheaper, and for diseases that have so far been difficult to treat.”
Associate Professor Barka, who works in the School of Computing and Information Systems in the College of Engineering and Information Technology, was nominated by Australian As one of Australia Top 250 Researchers In 2024.
In 2023, he co-founded QDX, which already uses high-performance quantum simulation to accelerate the design of new treatments. QDX has commercial deals with pharmaceutical companies and technology startups in Australia, Singapore, and the United States.
“Thanks to new computing and software capabilities that enable accurate modeling at the quantum mechanical level, we can achieve predictive accuracy close to experimental results. Such calculations were completely unfeasible just a few years ago,” says Associate Professor Barka.
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