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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.

Lab experiments support COVID-19 bradykinin storm theory

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

Supercomputing, neutrons crack code to uranium compound’s signature vibes

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.

ORNL, VA and Harvard researchers developed a sparse matrix full of anonymized information on what is thought to be the largest cohort of healthcare data used for this type of research in the U.S. The matrix can be probed with different methods, such as KESER, to gain new insights into human health. Credit: Nathan Armistead/ORNL, U.S. Dept. of Energy

VA, ORNL and Harvard develop novel method to identify complex medical relationships

A team of researchers has developed a novel, machine learning–based  technique to explore and identify relationships among medical concepts using electronic health record data across multiple healthcare providers.

Oak Ridge National Laboratory researchers used an invertible neural network, a type of artificial intelligence that mimics the human brain, to select the most suitable materials for desired properties, such as flexibility or heat resistance, with high chemical accuracy. The study could lead to more customizable materials design for industry.

ORNL neural network study harnesses made-to-order design to pair properties to materials

A study led by researchers at ORNL could help make materials design as customizable as point-and-click.

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

Supercomputing exposes potential pathways for inhibiting COVID-19

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

The Energy Exascale Earth System Model project reliably simulates aspects of earth system variability and projects decadal changes that will critically impact the U.S. energy sector in the future. A new version of the model delivers twice the performance of its predecessor. Credit: E3SM, Dept. of Energy

Updated exascale system for Earth simulations delivers twice the speed

A new version of the Energy Exascale Earth System Model, or E3SM, is two times faster than an earlier version released in 2018.

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

Scientists use Summit supercomputer, deep learning to predict protein functions at genome scale

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.

As part of the Next-Generation Ecosystem Experiments Arctic project, scientists are gathering and incorporating new data about the Alaskan tundra into global models that predict the future of our planet. Credit: ORNL/U.S. Dept. of Energy

ORNL expertise supports latest IPCC report and efforts to understand, address climate change

Improved data, models and analyses from ORNL scientists and many other researchers in the latest global climate assessment report provide new levels of certainty about what the future holds for the planet 

An ORNL-led team comprising researchers from multiple DOE national laboratories is using artificial intelligence and computational screening techniques – in combination with experimental validation – to identify and design five promising drug therapy approaches to target the SARS-CoV-2 virus. Credit: Michelle Lehman/ORNL, U.S. Dept. of Energy

DOE scientists deploy creativity, speed to disrupt COVID-19

An ORNL-led team comprising researchers from multiple DOE national laboratories is using artificial intelligence and computational screening techniques – in combination with experimental validation – to identify and design five promising drug therapy approaches to target the SARS-CoV-2 virus.

ORNL’s Sergei Kalinin and Rama Vasudevan (foreground) use scanning probe microscopy to study bulk ferroelectricity and surface electrochemistry -- and generate a lot of data. Credit: Jason Richards/ORNL, U.S. Dept. of Energy

ORNL’s superb materials expertise, data and AI tools propel progress

At the Department of Energy’s Oak Ridge National Laboratory, scientists use artificial intelligence, or AI, to accelerate the discovery and development of materials for energy and information technologies.