SARS-CoV-2 Replication Transcription Complex (IMAGE)

DOE/Oak Ridge National Laboratory

SARS-CoV-2 Replication Transcription Complex

Caption

To study the SARS-CoV-2 replication transcription complex, the team built an integrated workflow that models the experimental Cryo-EM volumetric data as a finite element mesh. This mesh is then simulated using fluctuating finite element analysis (FFEA). To annotate the mesh with the strengths of the protein-protein interactions, the researchers used all-atom molecular dynamics (AAMD) simulations and employed AI-techniques to automatically bridge the FFEA and AAMD simulations.

Credit

Defne Gorgun, Anda Trifan, and Arvind Ramanathan

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