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    Research: Oak Ridge National Laboratory: Supercomputing exposes potential pathways for inhibiting COVID-19
    Submitted by J.W. Bizzaro; posted on Wednesday, January 26, 2022

    Submitter

    EXCERPT

    Using the Nanoscale Molecular Dynamics, or NAMD, code on Summit, the nation's most powerful supercomputer, the researchers simulated the spike proteins' molecular structures for SARS-CoV-2 and three other human coronaviruses: SARS-CoV-1, MERS-CoV and HCoV-HKU1. After completing this unique and comprehensive comparison of four different spike proteins, they compared the components and behavior of SARS-CoV-2 with thousands of sample structures from the other viruses using a deep learning architecture called a convolutional variational autoencoder, or CVAE.

    These efforts revealed previously unexplored regions of the coronavirus's spike protein in which targeted medical intervention might prevent SARS-CoV-2 from infecting healthy cells.
    Source: https://www.ornl.gov/news/supercomputing-exposes-potential-pathways-inhibiting-covid-19

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