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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.

Researchers used quantum Monte Carlo calculations to accurately render the structure and electronic properties of germanium selenide, a semiconducting nanomaterial. Credit: Paul Kent/ORNL, U.S. Dept. of Energy

Improving materials for energy storage, generation

A multi-lab research team led by ORNL's Paul Kent is developing a computer application called QMCPACK to enable precise and reliable predictions of the fundamental properties of materials critical in energy research.

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.

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.

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 has modeled the spike protein that binds the novel coronavirus to a human cell for better understanding of the dynamics of COVID-19. Credit: Stephan Irle/ORNL, U.S. Dept. of Energy

Computing – Modeling COVID dynamics

To better understand the spread of SARS-CoV-2, the virus that causes COVID-19, Oak Ridge National Laboratory researchers have harnessed the power of supercomputers to accurately model the spike protein that binds the novel coronavirus to a human cell receptor.

The researchers embedded a programmable model into a D-Wave quantum computer chip. Credit: D-Wave

Supercomputers aid scientists studying the smallest particles in the universe

Since the 1930s, scientists have been using particle accelerators to gain insights into the structure of matter and the laws of physics that govern our world.

Frontier supercomputer

Multi-institutional team earns Gordon Bell Special Prize finalist nomination for rapid COVID-19 molecular docking simulations

A multi-institutional team, led by a group of investigators at Oak Ridge National Laboratory, has been studying various SARS-CoV-2 protein targets, including the virus’s main protease. The feat has earned the team a finalist nomination for the Association of Computing Machinery, or ACM, Gordon Bell Special Prize for High Performance Computing-Based COVID-19 Research.