In its SARS-CoV-2 simulations, F@h first targeted the spike, the cone-shaped appendages on the surface of the virus consisting of three proteins. The spike must open to attach itself to a human cell to infiltrate and replicate. F@h’s mission was to simulate this opening process to gain unique insight into what the open state looks like and find a way to inhibit the connection between the spike and human cells.
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Dr. Greg Bowman, associate professor of biochemistry at Washington University and leader of Folding@home, said the spikes hide from the immune system by folding up on themselves to protect their receptor-binding sites, kind of like how a turtle pulls into its shell. Eventually, though, they would have to open up to find a potential host.
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The model derived from the F@h simulations shows that the spike opens up and exposes buried surfaces. These surfaces are necessary for infecting a human cell and can also be targeted with antibodies or antivirals that bind to the surface to neutralize the virus and prevent it from infecting someone.
“By generating over 100-fold more data than anyone else has access to, we were able to capture events like a dramatic opening of the spike that exposes surfaces one wouldn’t otherwise have expected were viable targets. Likewise, we also found opening motions that create novel pockets in many other viral proteins. All these new structural features could be useful drug targets. We’re sharing all the data online so that others can use it to understand the virus and develop antivirals in parallel with our own efforts,” Bowman said.
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