#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. (January 2023)

• Record Type: Journal Article
• Authors: Dommer, Abigail; Casalino, Lorenzo; Kearns, Fiona; Rosenfeld, Mia; Wauer, Nicholas; Ahn, Surl-Hee; Russo, John; Oliveira, Sofia; Morris, Clare; Bogetti, Anthony; Trifan, Anda; Brace, Alexander; Sztain, Terra; Clyde, Austin; Ma, Heng; Chennubhotla, Chakra; Lee, Hyungro; Turilli, Matteo; Khalid, Syma; Tamayo-Mendoza, Teresa; Welborn, Matthew; Christensen, Anders; Smith, Daniel GA; Qiao, Zhuoran; Sirumalla, Sai K; O'Connor, Michael; Manby, Frederick; Anandkumar, Anima; Hardy, David; Phillips, James; Stern, Abraham; Romero, Josh; Clark, David; Dorrell, Mitchell; Maiden, Tom; Huang, Lei; McCalpin, John; Woods, Christopher; Gray, Alan; Williams, Matt; Barker, Bryan; Rajapaksha, Harinda; Pitts, Richard; Gibbs, Tom; Stone, John; Zuckerman, Daniel M.; Mulholland, Adrian J.; Miller, Thomas; Jha, Shantenu; Ramanathan, Arvind; Chong, Lillian; Amaro, Rommie E;
• Other Names: Parsons Mark guest-editor.
• Is Part Of: International journal of high performance computing applications. Volume 37:Number 1(2023)
• Page Start: 28
• Page End: 44
• Publication Date: 2023-01
• Subjects: molecular dynamics -- deep learning -- multiscale simulation -- weighted ensemble -- computational virology -- SARS-CoV-2 -- aerosols -- COVID-19 -- HPC -- AI -- GPU -- Delta; High performance computing -- Periodicals; Supercomputers -- Periodicals; 004.1105
• DOI: 10.1177/10943420221128233
• Languages: English
• ISSNs: 1094-3420

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.