The NRC has joined a consortium of institutions that are merging supercomputing resources to use high-end computing power to study COVID-19.
A research team comprised of Dr. Sergey Gusarov from the NRC's Nanotechnology Research Centre and Dr. Stanislav Stoyanov of Natural Resources Canada have been awarded the use of top-level computing systems to accelerate the fight against COVID-19.
Dr. Gusarov's and Dr. Stoyanov's project titled "The Competition of Antiviral Drugs with ATP to Inhibit the SARS-CoV-2 RNA-dependent RNA Polymerase: A Key to Enhanced Drug Screening" aims to demonstrate a new computer calculation for the enhanced screening of drugs. Their competitive screening approach would allow a direct comparison of a drug's behaviour to better understand the reactions that will take place in the body.
The Haswell and KNL Compute Nodes that will be used for the project come courtesy of the Natural Sciences and Engineering Research Council of Canada and the Edinburgh Parallel Computing Centre at UK Research and Innovation. To achieve their research goals, Dr. Gusarov and Dr. Stoyanov will use the open-source software tool called "Reference Interaction Site Model (RISM) for High Performance Computing (HPC)," which was developed at the NRC in collaboration with the University of Alberta.
This collaboration has been made possible through the COVID-19 High Performance Computing (HPC) Consortium, which encompasses computing capabilities from some of the most powerful and advanced computers in the world. The Consortium aims to bring together the federal government, industry, and academia to empower researchers to accelerate understanding of the COVID-19 virus and the development of treatments and vaccines to help address infections. The supercomputers used will allow the researchers to process large amounts of data and zero in on the coronavirus at the atomic level.
Since the consortium has been formed, the researchers have succeeded in extending the study by establishing a connection with existing NRC programs such as AI4Design and the Materials for Clean Fuels Challenge Program. Now the study is focussed on two directions:
- applying the NRC's open-source "RISM for HPC" tool to study COVID-19; and
- advancing new quantum chemistry-based descriptors for machine learning drug development.
These extensions will allow the use of the synergy of multiscale modeling approach, and the first results will be published soon.