WHY SUPERCOMPUTERS ARE A BIG PART OF FIGHTING COVID-19
Dr. Jeremy Smith is a molecular biophysicist who uses the laws of physics and principles of chemistry through supercomputing to understand biological systems. He leads a research team from the University of Tennessee (UT) and the Oak Ridge National Lab (ORNL) that is using ORNL’s IBM AC922 Summit supercomputer to identify promising compounds that may result in a drug to fight COVID-19.
To date, over four million cases of COVID-19 have been confirmed worldwide. While promising developments for certain drugs used to treat the respiratory virus continue to emerge, there is currently no cure or widespread treatment plan available.
Earlier this year, Jeremy and his colleague, CMB postdoctoral researcher Micholas Smith, paved the way for future drug research when they identified small-molecule drug compounds of value for experimental testing with SARS-CoV-2. The researchers performed calculations on over 8,000 compounds using Summit’s virtual high-throughput screening to find compounds that are most likely to bind to the primary spike protein of SARS-CoV-2 and stop the viral lifecycle from working.
“The goal of our work is to provide accurate predictions of which chemicals will bind to viral proteins and stop the mechanisms the virus needs to replicate,” Jeremy explained. “We’re doing lots of careful calculations as quickly as possible because speed is important here.”
Image courtesy of Oak Ridge National Laboratory, U.S. Dept. of Energy.