UAH Lab Joins Computing Efforts To Find COVID-19 Drugs

Dr Baudry said about 30 researchers are involved in the project, working around the clock. The group is studying how the virus works, including how it expresses proteins, to get clues on how to fight it.

“We can use high-performance computers and supercomputers to examine the entire virus genome, see everything the virus genome is making and build computer models of all of those proteins, and repeat the reassignment process for each of these.” proteins, ”Dr. Baudry said.

‘VIRTUAL TEST TUBE’

Scientists in the group start with certain proteins on the surface of the virus in an attempt to prevent it from infecting human cells.

“We are also looking at some of the proteins that allow the virus to replicate when it is inside the human cell in order to block this process, much like many anti-AIDS drugs,” says Dr Baudry.

“But we’re going to expand pretty much everything in the virus genome that can be targeted by a drug.”

The research group’s work is still in its infancy, but Summit has made the first calculations, according to UAH. Oak Ridge National Laboratory’s 200 petaflop supercomputer gives researchers across all fields of science unprecedented access to solving some of the world’s most pressing challenges.

Researchers are starting the effort with databases created on existing drugs, natural products, or molecules that may not yet have been tested as drugs. There are thousands of them. Then, they build virtual models of these compounds using the laws of physics and chemistry to calculate their composition and come up with a very detailed computer description.

“Then we look at the genome of the virus,” Dr Baudry said. “We have to build models for all the proteins in the virus, again describing all the atoms, their properties, how they move together, etc.”

At this point, the supercomputers step in to calculate how the atoms of a possible drug will interact with the atoms of the virus’s proteins.

“It’s like doing an experiment in a test tube to see if a potential drug binds to the protein, except we do it in a virtual test tube using our computers,” he says.


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