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.