Highlights of our Work
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The SARS-CoV-2 replication transcription complex (RTC) is responsible for replicating and transcribing the viral mRNA inside a human cell, and a key target for pharmaceutical treatments for COVID-19. As a part of a talented multi-institutional interdisciplinary team, the center researchers conducted a multiscale study on the SARS-CoV-2 RTC, aiming at its better structural and mechanistic understanding. The study was nominated for the 2021 Gordon Bell Special Prize for COVID-19 Research, considered the "Nobel Prize for high performance computing". An innovative multi-site scientific workflow that combines the best attributes of cryo-EM imaging, all-atom molecular dynamics, and fluctuating finite element analysis with AI methods was developed to elucidate the structure and dynamics for the RTC previously inaccessible by other techniques. Team members from the Center provided key methodological advances in NAMD and VMD for the study. Read more in Argonne press release, NVIDIA press release and watch team presentation at Supercomputing 2021.