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We've got a new blog post up on the #COVID19 project led by @voelzlab and @jchodera that is using simulations run by F@H to help inform drug design experiments! We've also summarized the blog post here 
https://foldingathome.org/2020/03/30/covid-19-free-energy-calculations/
https://foldingathome.org/2020/03/30/covid-19-free-energy-calculations/
The goal of the project is to stop (inhibit) the SARS-CoV-2 main viral protease. This is a coronavirus protein that helps make the other viral proteins functional, which allows the virus to replicate.
Quick work by @DiamondLightSou identified bits of drugs (fragments) that bound to the protease and now it's time to decide which drugs should be synthesized and screened by @covid_moonshot to find better binders.
F@h is performing a virtual screen of the small molecules (including thousands of crowd-sourced designs!) to determine which should be prioritized in the experimental screen. Here's what the designed molecules docked to the protease look like:
Specifically, F@h is performing free energy calculations which will give researchers an estimate of how well the potential drug binds to the protein. Shout out to @llabrword for spearheading this effort!
Finally, please note that this project is only run on CPUs and that the viewer might not show anything, but rest assured that important work is being done! Also stay tuned for more information on this project and more data as it comes in!
