CORONAVIRUS PROJECTS coming to F@h for GPUs

[rafwiewiora]

Thank you all for your patience as we spent a week deciding on how to best use the awesome extra power we've gotten from all you folks wanting to help out with the coronavirus effort. We've settled on 6 projects for now, and there's a lot of new biochemistry data coming in that we'll most likely set up more projects with.

Here are short descriptions of the projects -- we're finalizing the draft of a more detailed blog post right now. In general, we're looking for alternative conformations and hidden pockets within the most promising drug targets, which can only be seen in simulation and not in static crystal / cryo-EM structures. There's some very fresh drug screening data coming out now for some of these, which we'll use to validate the simulations and help direct the screening efforts -- collecting as much data, as rapidly as possible will be crucial, and thank you again for making that possible!

All projects are using the new OpenMM GPU Core22.

11741: Coronavirus SARS-CoV-2 (COVID-19 causing virus) receptor binding domain in complex with human receptor ACE2. atoms: 165550, credit: 15396

11742: Coronavirus SARS-CoV-2 (COVID-19 causing virus) protease in complex with an inhibitor. atoms: 62227, credit: 9405

11743: Coronavirus SARS-CoV-2 (COVID-19 causing virus) protease - potential drug target. atoms: 62180, credit: 9405

11744: Coronavirus SARS-CoV (SARS causing virus) receptor binding domain trapped by a SARS-CoV S230 antibody. atoms: 109578, credit: 7608

11745: Coronavirus SARS-CoV (SARS causing virus) receptor binding domain mutated to the SARS-CoV-2 (COVID-19 causing virus) trapped by a SARS-CoV S230 antibody. atoms: 110370, credit: 7685

11746: Coronavirus SARS-CoV-2 (COVID-19 causing virus) receptor binding domain in complex with human receptor ACE2 (alternative structure to 11741). atoms: 182699, credit: 16615

[rafwiewiora]

You might be experiencing some slow download speeds for a moment as more copies (CLONEs) of these project are being made on the server, should be back to normal very soon.

[toTOW]

The full version of Rafal's introduction post is available here as a blog post : https://foldingathome.org/2020/03/10/covid19-update/

[rafwiewiora]

We've had a very unexpected, and a super amazing, major increase in power last night due to a cloud computing company donating a major amount of GPUs -- some of you might still be seeing the Core22 test project instead of the CoV ones, I apologize, with the current demand the servers are rather slow in making the extra copies of the CoV projects, but this should be resolved by tomorrow (well, except if we get another unexpected major donation.. ).

[rafwiewiora]

I've spun out another server (plfah1-1) to meet demand -- projects 11747-11751 are copies of the projects above. We've had a very productive last 2 days working on many more projects, stay tuned!