Supercomputers Recruited To hunt for Clues, A COVID-19 treatment

Supercomputers Recruited To hunt for Clues, A COVID-19 treatment

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Researchers at the Oak Ridge National Laboratory with the help of high-performance computers, to determine which medicines can help in the fight against the coronavirus.



Carlos Jones/Oak Ridge National Laboratory


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Carlos Jones/Oak Ridge National Laboratory

The Federal government is now adding supercomputers to his tool set in the hunt for ways to stop COVID-19.

try After an announcement from President Trump on Sunday, to bring a newly formed COVID-19 High-Performance Computing consortium of industry, academic institutions and Federal laboratories, to identify or create candidate compounds that may prevent or treat a coronavirus infection.

The Oak Ridge National Laboratory in Tennessee (a member of the consortium), with its Supercomputer-look for connections that are already on the market, the film, the virus could be.

Oak Ridge approach involves so-called computational structure-based drug discovery. Basically, this means that you are using a computer to calculate, such as drugs, pathogens such as viruses.

“We do these calculations in a day on the supercomputer, whereas it could be that a normal computer, it would take a month,” says Jeremy Smith, Director of the center for Molecular Biophysics at Oak Ridge.

to run the calculations, you need to know the physical properties of the proteins the virus makes — what is it and what is their shape.

is A key viral protein from the Corona Virus, is called the spike protein. Information about what it looks like came in the middle of January, so Smith asked the people in his lab if they wanted to, to find the beginning of the search through the databases of existing medicines, to block it.

A fellow by the name Micholas Smith said.

“Micholas took the spike-protein-structure home, and then — paradoxically, perhaps — he says the flu”, Jeremy Smith,. “He was sick in bed with a fever. But that does not stop the execution of calculations.”

The calculations showed a lot of compounds already on the market that block may be in the location of the spike protein. But remember, Smith says, the list gives only the probabilities of a particular compound will work, as its physical properties. A biologist needs to test it to see these connections, if any of them really work.

This is where Colleen Jonsson comes. They studied viruses at the University of Tennessee Health Science Center in Memphis. She has a so-called high-throughput screen — short for screening test. This means that you can test a lot of samples at once.

Here is how the screen works: Jonsson

“as soon As we add to this virus,” she says, “then we must allow to incubate for two to three days, and then we will investigate if the cells were protected from the virus by the drug.

If the cells can not be infected, it means that the to do with the drugs something, although it is not that the substance of the work of the people. This requires additional Tests.

So each of the candidates you got from Oak Ridge promising?

“It is really too early,” she says. “I mean, I’m very confident, very confident that we have something.”

Jonsson, says Oak Ridge is not the only place that comes with candidate treatments for COVID-19.

“who has connections that you think might have a chance, I am happy in our current screen,” Jonsson says.

And Jeremy Smith at Oak Ridge says that the team is looking for further, to options.

“speak like we do, calculations are performed to try to the supercomputer now, and get a better assessment of what drugs might work,” says Smith.

means The newly announced government-industry-science-computing consortium that Smith a lot of people to help him.

Released on Tue, 24 March 2020 15:09:00 +0000

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