A full-atom model of the SARS-CoV-2 envelope (IMAGE)
Caption
A full-atom model of the SARS-CoV-2 envelope, which contains key integral proteins, like the renowned spike trimer. Though microscopic, simulations of viruses involve hundreds of millions to billions of atoms, pushing the limits of modern supercomputing capabilities. A multi-virus simulations such as the one depicted would involve several billion atoms. With upcoming resources, such as NSF TACC's Horizon, researchers hope to simulate larger and for longer, to drive scientific discovery.
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Eric Shinn, Tianle Chen, Karan Kapoor, Noah Trebesch, Aaron Chan, Moeen Meigooni & Emad Tajkhorshid, Theoretical and Computational Biophysics Group, NIH Center for Macromolecular Modeling and Bioinformatics, University of Illinois at Urbana-Champaign
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