Supercomputer working to combat coronavirus

Supercomputer working to combat coronavirus
The compound, shown in gray, was calculated to bind to the SARS-CoV-2 spike protein, shown in cyan, to prevent it from docking to the Human Angiotensin-Converting Enzyme 2, or ACE2, receptor, shown in purple. (Source: Micholas Smith/Oak Ridge National Laboratory, U.S. Dept. of Energy/ORNL)

OAK RIDGE, Tenn. (WVLT/Gray News) — Oak Ridge National Laboratory said the world’s most powerful supercomputer is working to help in the fight against SARS-CoV 2 coronavirus, which is responsible for the COVID-19 outbreak, WVLT reported.

Two researchers used the computer called Summit to perform simulations of more than 8,000 compounds to screen for those that are most likely to render the virus unable to infect a host.

The full results of the study were published here.

“Using Summit, we ranked these compounds based on a set of criteria related to how likely they were to bind to the S-protein spike,” Micholas Smith said.

The team found 77 small-molecule compounds, such as medications and natural compounds, that they suspect may be of value for experimental testing. In the simulations, the compounds bind to regions of the spike that are important for entry into the human cell and therefore might interfere with the infection process.

“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,” said Jeremy Smith.

Smith said the results don’t mean they’ve found a cure for the coronavirus.

"We are very hopeful, though, that 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 this virus,” he said.

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