Research on the SARS-CoV-2

Idle resources of the JINR DICE cloud segment are used to study the SARS-CoV-2 virus with the help of the Folding@home (F@h) project. It is a distributed computing project aimed to help scientists develop new therapeutics for various diseases by simulating protein dynamics. This includes protein folding and protein movements, and is reliant on simulations run on volunteers’ personal computers.

In March 2020, F@h launched a program to assist researchers around the world who are working on finding a cure and learning more about the coronavirus pandemic. The initial wave of projects simulate potentially druggable protein targets from the SARS-CoV-2 virus, and the related SARS-CoV virus, about which there is significantly more data available.

DIRAC running at JINR was tuned to perform Folding@home jobs within a week after the initial idea. No additional effort was required from the administrators of the already integrated clouds. Since small chunks of idle resources can be utilized by such payload, F@h jobs allow to enhance the overall efficiency of the shared resources.

 

F@h discover new antiviral candidates in animal testing and publish four papers so far:

1) SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome,

2) SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential,

3) The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA,

4) COVID Moonshot: Open Science Discovery of SARS-CoV-2 Main Protease Inhibitors by Combining Crowdsourcing, High-Throughput Experiments, Computational Simulations, and Machine Learning.

https://stats.foldingathome.org/team/265602