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The configurational ensemble (a collection of 3D structures) of an intrinsically disordered protein, the N-terminal of c-Src kinase, which is a major signaling protein in humans. Credit: Oak Ridge National Laboratory, U.S. Dept. of Energy.

Using the Titan supercomputer and the Spallation Neutron Source at the Department of Energy’s Oak Ridge National Laboratory, scientists have created the most accurate 3D model yet of an intrinsically disordered protein, revealing the ensemble of its atomic-level structures.

As part of DOE’s HPC4Mobility initiative ORNL researchers developed machine learning algorithms that can control smart traffic lights at intersections to facilitate the smooth flow of traffic and increase fuel efficiency.

A modern, healthy transportation system is vital to the nation’s economic security and the American standard of living. The U.S. Department of Energy’s Oak Ridge National Laboratory (ORNL) is engaged in a broad portfolio of scientific research for improved mobility

Salting the gears

Researchers at Oak Ridge National Laboratory proved that a certain class of ionic liquids, when mixed with commercially available oils, can make gears run more efficiently with less noise and better durability.

Researchers explore the surface chemistry of a copper-chromium-iron oxide catalyst used to generate and purify hydrogen for industrial applications. Credit: Michelle Lehman and Adam Malin/Oak Ridge National Laboratory; U.S. Dept. of Energy.

Collaborators at the Department of Energy’s Oak Ridge National Laboratory and U.S. universities used neutron scattering and other advanced characterization techniques to study how a prominent catalyst enables the “water-gas shift” reaction to purify and generate hydrogen at industrial scale.

Batteries—Polymers that bind

A team of researchers at Oak Ridge National Laboratory have demonstrated that designed synthetic polymers can serve as a high-performance binding material for next-generation lithium-ion batteries.

Neutrons—Mastering magnetism

Researchers have pioneered a new technique using pressure to manipulate magnetism in thin film materials used to enhance performance in electronic devices.

Materials—Engineering heat transport

Scientists have discovered a way to alter heat transport in thermoelectric materials, a finding that may ultimately improve energy efficiency as the materials

Molecular dynamics simulations of the Fs-peptide revealed the presence of at least eight distinct intermediate stages during the process of protein folding. The image depicts a fully folded helix (1), various transitional forms (2–8), and one misfolded state (9). By studying these protein folding pathways, scientists hope to identify underlying factors that affect human health.

Using artificial neural networks designed to emulate the inner workings of the human brain, deep-learning algorithms deftly peruse and analyze large quantities of data. Applying this technique to science problems can help unearth historically elusive solutions.

(From left) ORNL Associate Laboratory Director for Computing and Computational Sciences Jeff Nichols; ORNL Health Data Sciences Institute Director Gina Tourassi; DOE Deputy Under Secretary for Science Thomas Cubbage; ORNL Task Lead for Biostatistics Blair Christian; and ORNL Research Scientist Ioana Danciu were invited to the White House to showcase an ORNL-developed digital tool aimed at better matching cancer patients with clinical trials.

OAK RIDGE, Tenn., March 4, 2019—A team of researchers from the Department of Energy’s Oak Ridge National Laboratory Health Data Sciences Institute have harnessed the power of artificial intelligence to better match cancer patients with clinical trials.

Using neutrons from the TOPAZ beamline, which is optimal for locating hydrogen atoms in materials, ORNL researchers observed a single-crystal neutron diffraction structure of the insoluble carbonate salt formed by absorption of carbon dioxide from the air.

Researchers used neutron scattering at Oak Ridge National Laboratory’s Spallation Neutron Source to investigate the effectiveness of a novel crystallization method to capture carbon dioxide directly from the air.