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Story Highlights

Multiscale coarse-grained model of the complete SARS-CoV-2 virion has been developed for the first time using supercomputers.

Cooperative motion of coronavirus spike protein simulations likely informative of how virus explores and detects the ACE2 receptors of a potential host cell.

Frontera supercomputer at TACC generated all-atom simulations of coronavirus spike protein system that fed into larger coarse-grained model.

Whole coronavirus model provides iterative platform useful for design of safer and better medicines to treat and prevent COVID-19.


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