Researchers at the Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) did to study the SARS-CoV-2 virus that caused the COVID-19 pandemic. The team used neutrons and x-rays to map part of the internal structure of the coronavirus to create an accurate 3-D model. Specifically, the scientists mapped the main protease (Mpro), an enzyme involved in the virus replication, to which they added test inhibitor molecules discovered using high-speed computer screening. One test inhibitor, labeled HL-3-68, demonstrated a superior ability to bind to and inhibit the function of Mpro compared to others that were tested. Details of the study, titled “Structural, electronic and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease,” are published in the Journal of Medicinal Chemistry.