Researchers at the US Department of Energy’s Oak Ridge National Laboratory in Tennessee are screening through more than 8,000 compounds to determine which ones can bind to a so-called S-protein spike. Viruses infect host cells when they inject them with a “spike” of the virus’s genetic material. If scientists find compounds that bind to the spike, they could potentially stop the virus from infecting host cells.
So far, the computer has identified 77 compounds that may potentially be used and has ranked them according to how likely they are to bind to the spike protein of the coronavirus. The research has been published in the journal ChemRxiv.
“Summit was needed to rapidly get the simulation results we needed. It took us a day or two whereas it would have taken months on a normal computer,” Jeremy Smith, director of the University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics, said in a March 5 statement. “Our results don’t mean that we have found a cure or treatment for the coronavirus. We are hopeful.”
“Though, our computational findings will both inform future studies and provide a framework that experimentalists will use to further investigate these compounds. Only then will we know whether any of them exhibit the characteristics needed to mitigate the virus,” Smith added.
The researchers are planning to run additional simulations on Summit using updated information on the coronavirus’s spike protein which was published in the journal Science on March 13.
The supercomputer was commissioned by the US Department of Energy in 2014 and can complete 200 quadrillion calculations every second, which is around a million times faster than a regular laptop.
While Summit searches for new ways to fight COVID-19, researchers at the Kaiser Permanente Washington Health Research Institute in Seattle, Washington, administered experimental coronavirus vaccine shots on Monday as part of the first stage of a new study. They plan to provide two doses of the vaccine to 45 healthy adults over a six week period. The drug was developed by the National Institute of Health and Moderna Inc. US health officials have stressed, however, that a vaccine won’t be available to the public for another 12 to 18 months.
So far, the coronavirus has infected more than 263,000 people globally and killed more than 11,000, according to the latest data from Johns Hopkins University.