SC21 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol

Authors: Team #COVIDisAirborne and Rommie Amaro (University of California, San Diego); John Stone (University of Illinois); Tom Miller (Entos Inc); Lillian Chong (University of Pittsburgh); Arvind Ramanathan (Argonne National Laboratory (ANL)); and Adrian Mulholland (University of Bristol)

Abstract: We seek to completely revise current models of airborne transmission of respiratory viruses by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a respiratory aerosol. Our work dramatically extends the capabilities of multiscale computational microscopy to address the significant gaps that exist in current experimental methods, which are limited in their ability to interrogate aerosols at the atomic/molecular level and thus obscure our understanding of airborne transmission. We demonstrate how our integrated data-driven platform provides a new way of exploring the composition, structure, and dynamics of aerosols and aerosolized viruses, while driving simulation method development along several important axes. We present a series of initial scientific discoveries for the SARS-CoV-2 Delta variant, noting that the full scientific impact of this work has yet to be realized.

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