Credit: Defne Gorgun, Anda Trifan, and Arvind Ramanathan
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.