A team led by Rommie Amaro of the University of California, San Diego (UC San Diego), has used the Summit supercomputer at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) to model an aerosolized SARS-CoV-2 viral particle for the first time.

The researchers, collectively dubbed Team #COVIDisAirborne, took data from experiments with aerosolized viruses that provided them the ingredients of an aerosol. They then tweaked the wild-type virus that they modeled in 2020, added in SARS-CoV-2 Delta variant spikes, and placed the viral particle into a respiratory aerosol.

The 1.05-billion-atom system is among the largest biochemical systems ever simulated at the atomic level. The simulation will help scientists understand the interactions between the molecules in an aerosolized viral particle. The feat earned the team a finalist spot for the Association of Computing Machinery Gordon Bell Special Prize for High Performance Computing–Based COVID-19 Research. The award recognizes outstanding research achievement towards the understanding of the COVID-19 pandemic through the use of high-performance computing. The team’s results will be presented tomorrow at the International Conference for High Performance Computing, Networking, Storage and Analysis (SC21) in St. Louis, MO.