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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.

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.

Physicist Charles Havener uses the NASA end station at ORNL’s Multicharged Ion Research Facility to simulate the origin of X-ray emissions from space. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Scientists are using Oak Ridge National Laboratory’s Multicharged Ion Research Facility to simulate the cosmic origin of X-ray emissions resulting when highly charged ions collide with neutral atoms and molecules, such as helium and gaseous hydrogen.

Oak Ridge National Laboratory researchers built an Earth-to-space communications system to work with private and government partners with the goal of directly connecting data downlinks to high performance computing. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Oak Ridge National Laboratory is debuting a small satellite ground station that uses high-performance computing to support automated detection of changes to Earth’s landscape.

Genetic analysis revealed connections between inflammatory activity and development of atomic dermatitis, according to researchers from the UPenn School of Medicine, the Perelman School of Medicine, and Oak Ridge National Laboratory. Credit: Kang Ko/UPenn

University of Pennsylvania researchers called on computational systems biology expertise at Oak Ridge National Laboratory to analyze large datasets of single-cell RNA sequencing from skin samples afflicted with atopic dermatitis.

Samples of four unique materials hitched a ride to space as part of an effort by ORNL scientists to evaluate how each fares under space conditions. Credit: Zac Ward/ORNL, U.S. Dept. of Energy

To study how space radiation affects materials for spacecraft and satellites, Oak Ridge National Laboratory scientists sent samples to the International Space Station. The results will inform design of radiation-resistant magnetic and electronic systems.

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.