Posted on July 23, 2024
Leveraging the world’s fastest supercomputers and cutting-edge technology, breakthroughs in high-performance computing (HPC) and quantum chemistry are set to revolutionize drug discovery and pioneer new ways to target a range of diseases.
A research team led by Associate Professor Giuseppe Barca, a theorist and HPC expert at the University of Melbourne, has achieved the first quantum simulation of a biological system at the scale needed to accurately model drug performance.
Leveraging the unprecedented ‘exascale’ power of the frontier supercomputer at the Oak Ridge Leadership Computing Facility in Tennessee, USA, the team developed groundbreaking software that can accurately predict the chemical reactions and physical properties of molecular systems consisting of up to hundreds of thousands of atoms, providing highly accurate predictions of molecular behaviour and setting a new benchmark in computational chemistry.
The project brings together expertise in chemistry, drug discovery, quantum mechanics and supercomputing, and is a collaboration between Oak Ridge National Laboratory, semiconductor giant AMD and deep tech startup QDX.
The culmination of more than four years of record-breaking research, this advance makes it possible for the first time to study biomolecular-scale systems with quantum-level precision. This cutting-edge simulation capability makes it possible to observe and understand these systems in unprecedented detail, which is essential for improving the evaluation of traditional medicines and designing new therapeutics that interact more effectively with target biological systems.
“This breakthrough allows us to simulate drug behaviour with an accuracy comparable to physical experiments,” said Prof. Barca. “Not only can we observe drug movement, but also quantum mechanical properties such as bond breaking and formation over time in biological systems. This is essential for assessing drug efficacy and designing new therapeutics.”
Currently, over 80% of disease-causing proteins are untreatable with existing drugs, and only 2% are treatable with known drugs, illustrating how limited current methods are. Advanced quantum mechanics and HPC expand the computational toolset for drug discovery, enabling unprecedented levels of speed and precision at biologically relevant scales. Importantly, they also provide insights and capabilities not previously possible with traditional computational chemistry, unlocking new ways to modulate therapeutic targets and expanding the number of disease targets for which effective treatments are available.
The simulation calculates the affinity of a drug molecule for a specific target, such as a genetically mutated protein that causes a disease. An algorithm then evaluates the strength of the bond between the drug and the target to calculate the drug’s effectiveness and demonstrate the drug’s potency. Effectively testing drugs through quantum simulation requires integrating thousands of atoms into a biological model system.
“That’s exactly why we built the frontier: to tackle the larger, more complex problems facing society,” says Dmytro Bykov, a computational chemist at Oak Ridge National Laboratory. “By breaking through the exascale barrier, these simulations push our computing power into a whole new world of possibilities with unprecedented levels of sophistication and dramatically faster solution times. And this is just the beginning of the exascale era.”
“We are excited to see AMD’s high-performance computing technology enable breakthroughs in exascale science in medical research, delivering the computing power to accurately model the highly complex physics of molecular systems for drug discovery,” said Dr. Jakub Kurzak, AMD Principal Technical Staff and AMD Representative at Oak Ridge National Laboratory.
“At QDX, we are excited to translate groundbreaking scientific advances into powerful, easy-to-use platforms that accelerate and enhance drug discovery, opening the door to innovative therapeutics. Our advanced quantum simulations have set new benchmarks for accuracy at a biologically relevant scale, and we hope this technology will enable faster and more affordable development of new medicines for previously hard-to-treat diseases,” said Loong Wang, co-founder and CEO of QDX.
Associate Professor Barca, from the School of Computing and Information Systems in the Faculty of Engineering and Information Technology, has been nominated by The Australian as one of Australia’s top 250 researchers for 2024.
In 2023, he co-founded QDX, a company that is already using high-performance quantum simulation to accelerate the design of new therapeutics, and has commercial agreements with pharmaceutical companies and technology start-ups in Australia, Singapore and the US.
“Thanks to new computing and software capabilities that allow accurate modelling at the quantum mechanical level, we can achieve prediction accuracy approaching experimental results. These calculations were simply not possible just a few years ago,” said Associate Professor Barca.
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