The US Department of Energy (DOE) said on Thursday that its Argonne National Laboratory is exploring the use of artificial intelligence (AI) and high-performance computing resources for the detailed study of the complex dynamics of the spike protein, one of the key proteins that allows the SARS-CoV-2 virus to infiltrate the human immune system in partnership with several companies.

In conjunction with the study, the DOE's collaborative AI work received the 2020 Gordon Bell Special Prize for High Performance Computing-Based COVID-19 Research at SC20, the International Conference for High Performance Computing, Networking, Storage and Analysis. The team's article "AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics," will appear in International Journal of High Performance Computing Applications 2020.

Comprised of nearly 30 researchers across ten organizations, the DOE team is trying to understand how the spike protein binds to and interacts with the human cell's ACE2-receptor protein and eventually allows SARS-CoV-2 to infect the host. The team developed a machine learning method to summarize large volumes of data.

This success follows the DOE's partnership with NVIDIA, a leader in GPU and AI design and the utilization of top US supercomputers, including Summit at the DOE's Oak Ridge National Laboratory; Theta at Argonne; Frontera/Longhorn at Texas Advanced Computing Center; Comet at San Diego Supercomputing Center; and Lassen at DOE's Lawrence Livermore National Laboratory.