Team wins award for COVID-19 research project

A 12-member team of researchers was awarded the 2020 ACM Gordon Bell Special Prize for research involving COVID-19.

The team's win was recognized at the International Conference for High Performance Computing, Networking, Storage and Analysis during its virtual event this year, Association for Computing Machinery said in a November release.

The paper the researchers authored that won will be published in the International Journal of High Performance Computing Applications (IJHPCA), the association said in the release. The team also won a $10,000 cash prize funded by Gordon Bell, a high-performance computing pioneer and researcher for Microsoft Research.

The team presented several discoveries in its paper, including the role of spike glycans in modulating the infectivity of the virus, the characterization of the flexible interactions between the spike and the human ACE2 receptor and elucidation of the spike's glycan shield, the association said in the release.

Also, the team showed how artificial intelligence could speed up conformational sampling in different systems. The association's release noted it would speed up future applications of similar methods with SARS-CoV-2 studies and other molecular systems.

The team noted in the paper that a generalizable AI-driven workflow could support heterogeneous high-performance computing (HPC) to explore time-dependent dynamics of molecular systems, and they looked into the mechanisms of infectivity for the virus that causes COVID-19.

The news release said that the researchers' workflow will now allow a more efficient investigation into spike dynamics for the virus. The project is entitled, "AI-Drive Multiscale Simulations Illuminate Mechanisms of SARS-CoV-02 Spike Dynamics."

The winning team members are Rommie Amaro, Abigail Dommer and Lorenzo Casalino from the University of California, San Diego; Arvind Ramanathan from Argonne National Laboratory; Tom Gibbs and Thorsten Kurth from NVIDIA; John Stone, Jim Phillips, David Hardy and Julio Maia from the University of Illinois at Urbana-Champaign; Lillian Chong from University of Pittsburgh; and Shantenu Jha from Rutgers University.