Researchers receive the coveted award for outstanding COVID-19 research

Reviewed by Emily Henderson, B.Sc.November 20, 2020

The 2020 ACM Gordon Bell Special Award for High-Performance Computer-Based COVID-19 Research was presented to a 12-member team for their project “AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS Peak Dynamics- CoV-2 “.

The award is awarded in 2020 and 2021 to recognize outstanding research achievements towards understanding the COVID-19 pandemic through the use of high-performance computing (HPC).

In their paper, the winning team develops an AI-driven generalizable workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems.

They use this workflow to study the infectivity mechanisms of the SARS-CoV-2 spike protein, the main infection mechanism of the virus.

Their workflow allows for a more efficient investigation of peak dynamics in a variety of complex environments, including a full simulation of the SARS-CoV-2 viral envelope that contains 305 million atoms and shows strong scaling on the Summit Dell supercomputer. ‘Oakridge National Laboratory Using Nanoscale Molecular Dynamics (NAMD) Software.

The team presents several new scientific findings, including elucidation of the full glycan shield of the peak, the role of spike glycans in modulating the infectivity of the virus, and characterization of flexible interactions between the peak and the human ACE2 receptor.

They also demonstrate how AI can accelerate conformational sampling on different systems and pave the way for the future application of those methods to further studies on SARS-CoV-2 and other molecular systems.

The winning team was honored today at the International Conference for High Performance Computing, Networking, Storage and Analytics (SC20), which was held this year as a virtual event. The award winning paper will also be published in The International Journal of High Performance Computing Applications (IJHPCA).

A cash prize in the amount of $ 10,000 accompanies the award, which was designed and funded by Gordon Bell, a pioneer in high-performance computing and a senior researcher at Microsoft Research.