The Competition of Antiviral Drugs with ATP to Inhibit the SARS-CoV-2 RNA-dependent RNA Polymerase: A Key to Enhanced Drug Screening
Award from the COVID-19 HPC Consortium
Investigators: Stanislav Stoyanov, Sergey Gusarov
Affiliations: University of Alberta, Natural Resources Canada, National Research Council Canada
This project aims to demonstrate a novel computational approach for the enhanced screening of drugs, considering their effects in solution with ATP. The project addresses the question of why molecular dynamics studies of some drugs’ behavior in isolation show strong interference with viral replication, but clinical trials show lower impacts than might be expected.
About NERSC and Berkeley Lab
The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high-performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, the NERSC Center serves more than 7,000 scientists at national laboratories and universities researching a wide range of problems in combustion, climate modeling, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. Department of Energy. »Learn more about computing sciences at Berkeley Lab.