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Shown here is the structure of the NEMO protein. A team from ORNL conducted extensive molecular dynamics work on Summit by using both quantum mechanics and machine-learning methods to look at the binding affinity of NEMO and 3CLpro in humans and other species and to consider the structural models derived from the sequences of other coronaviruses. Image courtesy Nature Communications, Dan Jacobson/ORNL.

A new paper published in Nature Communications adds further evidence to the bradykinin storm theory of COVID-19’s viral pathogenesis — a theory that was posited two years ago by a team of researchers at the Department of Energy’s Oak Ridge National Laboratory.

ORNL physicist Libby Johnson demonstrated a new control panel at ORNL’s Bulk Shielding Facility in 1957. Among the first females to operate a nuclear reactor, Johnson blazed trails for women. Credit: ORNL, U.S. Dept. of Energy

Oak Ridge National Laboratory physicist Elizabeth “Libby” Johnson (1921-1996), one of the world’s first nuclear reactor operators, standardized the field of criticality safety with peers from ORNL and Los Alamos National Laboratory.

Oak Ridge National Laboratory’s Mitch Allmond works with the Facility for Rare Isotope Beams Decay Station initiator, which combined diverse detectors for FRIB’s first experiment. Credit: Robert Grzywacz/ORNL, U.S. Dept. of Energy

Two decades in the making, a new flagship facility for nuclear physics opened on May 2, and scientists from the Department of Energy’s Oak Ridge National Laboratory have a hand in 10 of its first 34 experiments.

The ORNL researchers’ findings may enable better detection of uranium tetrafluoride hydrate, a little-studied byproduct of the nuclear fuel cycle, and better understanding of how environmental conditions influence the chemical behavior of fuel cycle materials. Credit: Kevin Pastoor/Colorado School of Mines

ORNL researchers used the nation’s fastest supercomputer to map the molecular vibrations of an important but little-studied uranium compound produced during the nuclear fuel cycle for results that could lead to a cleaner, safer world.

An ORNL-led team studied the SARS-CoV-2 spike protein in the trimer state, shown here, to pinpoint structural transitions that could be disrupted to destabilize the protein and negate its harmful effects. Credit: Debsindhu Bhowmik/ORNL, U.S. Dept. of Energy

To explore the inner workings of severe acute respiratory syndrome coronavirus 2, or SARS-CoV-2, researchers from ORNL developed a novel technique.

This protein drives key processes for sulfide use in many microorganisms that produce methane, including Thermosipho melanesiensis. Researchers used supercomputing and deep learning tools to predict its structure, which has eluded experimental methods such as crystallography.  Credit: Ada Sedova/ORNL, U.S. Dept. of Energy

A team of scientists led by the Department of Energy’s Oak Ridge National Laboratory and the Georgia Institute of Technology is using supercomputing and revolutionary deep learning tools to predict the structures and roles of thousands of proteins with unknown functions.