This research highlight was originally published in NCI's 2020-2021 Annual Report.
Professor Ben Corry from The Australian National University received one of five prestigious Australasian Leadership Computing Grants (ALCG) in 2021 to support his research into currently circulating viruses with the potential to generate future outbreaks like COVID-19. This highly meritorious research received an allocation of 26.5 million units of computing time through the ALCG scheme, enabled by funding from the Department of Education, Skills and Employment’s National Collaborative Research Infrastructure Strategy (NCRIS).
The only way of preventing future global pandemics is to understand where they might come from and prepare ourselves for when and how they might break out into the human population. Professor Corry said, “Access to the enormous resources of Gadi enables us to take the methods we have honed in studying the COVID-19 coronavirus and apply them to the huge range of coronaviruses circulating in animals to determine which could seed the next pandemic.”
Accurate understanding of the specific virus structures that bind to human cells, the spike proteins, requires high-resolution simulations. Predicting the flexibility of a coronavirus spike protein and how tightly it binds to its receptor requires simulating the motion of all the protein atoms in their environment for an extended period of time. Getting to the required modelling precision means simulating each atom and all the forces acting on each one, and then running the simulation forward through billions of minuscule time-steps.
Such a computationally intense activity is only possible using a supercomputer. Ordinary PCs would not be able to handle the number of calculations nor the data produced and processed throughout. Only powerful, modern supercomputers can provide the necessary computing power. At their peak, these simulations will use hundreds of state-of-the-art Graphics Processing Units and thousands of processors simultaneously, working through every atom and time-step of the calculation in parallel.
Maintaining a close eye on potentially dangerous viruses we are already aware of is a critical step in preparing for future pandemics. If needed, the knowledge gained through research such as this could be used for pre-development of vaccines or medicine. Learning about possible threats ahead of time means that we can be much more prepared with suitable medical and clinical responses if need be.
Computational simulations run on supercomputers such as NCI’s Gadi are a key element in the race to understand the functioning of these dangerous viruses. NCI provides fast and efficient access to the supercomputing resources Australian researchers need and supports the important work of the Australian science community.