A breakthrough in high-performance computing and quantum chemistry, powered by the world’s fastest supercomputer and leading technology, is set to revolutionise drug discovery and unlock new ways to target a range of diseases.
Led by University of Melbourne theoretician and HPC expert Associate Professor Giuseppe Barca, a research team used high-performance computing to achieve the first quantum simulation of biological systems at a scale necessary to accurately model drug performance.
The team has developed groundbreaking software, utilising the unprecedented ‘exascale’ power of the Frontier supercomputer at the Oak Ridge Leadership Computing Facility in Tennessee, US.
It is capable of accurately predicting the chemical reactions and physical properties of molecular systems comprising up to hundreds of thousands of atoms – delivering highly precise predictions of molecular behaviour and setting a new benchmark in computational chemistry.
Simulating drug behaviour with high-performance computing
This advancement allows for the first time to study biomolecular-scale systems with quantum-level accuracy.
Cutting-edge high-performance computing enables the observation and understanding of these systems in unprecedented detail, which is crucial for improving the evaluation of traditional drugs and designing new therapeutics that interact more effectively with target biological systems.
Barca explained: “This breakthrough enables us to simulate drug behaviour with an accuracy that rivals physical experiments.
“We can now observe not just the movement of a drug but also its quantum mechanical properties, such as bond breaking and formation, over time in a biological system.”
Unlocking new ways to treat diseases
Today, over 80% of disease-causing proteins cannot be treated with existing drugs and only 2% work with known drugs.
Advanced quantum mechanics and HPC broaden the computational toolset for drug discovery, providing unprecedented speeds and accuracy at biologically relevant scales.
Importantly, they also provide insights and capabilities previously not possible with traditional computational chemistry to unlock new ways of modulating targets of therapeutic interest and expand the number of disease targets for which effective therapies are available.
The simulations compute a drug molecule’s affinity for a specific target, such as a genetically mutated protein causing disease.
Algorithms then calculate the drug’s effectiveness by evaluating the strength of the bond between the drug and the target, demonstrating drug potency.
To test a drug effectively through quantum simulation, the biological model system must integrate thousands of atoms.
“This is exactly why we built 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 push our computing capabilities into a brand new world of possibilities with unprecedented levels of sophistication and radically faster times to solution — and this is just the beginning of the exascale era.”
Dr Jakub Kurzak, principal member of technical staff at AMD and representative for AMD at Oak Ridge National Laboratory, added: “We are thrilled to see AMD high-performance computing technologies enable breakthrough exascale science in medical research and deliver the computing performance to accurately model the highly complex physics of molecular systems for drug discovery.”
