As the spread of COVID was ramping up in 2020, the Department of Energy launched the National Virtual Biotechnology Laboratory, or NVBL, program with funding from the U.S. government’s CARES Act and began shoring up teams from across DOE’s national laboratory system. The molecular design team took shape, bringing together experimental validation with computation. Within months, they offered five promising drug therapy approaches, each focusing on a unique aspect of the virus’s lifecycle. ORNL scientists contributed to this potential solution with computational data and experimentation. They also contributed to the design, synthesis and testing specific to the papain-like protease, a lesser studied but highly promising approach. The team also characterized the main protease through world-class crystallography and x-ray and neutron experiments by ORNL’s neutron scientists, plus performed inhibitor synthesis experiments at ORNL’s CNMS.
