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The protease protein is both shaped like a heart and functions as one, allowing the virus replicate and spread. Inhibiting the protease would block virus reproduction. Credit: Andrey Kovalevsky/ORNL, U.S. Dept. of Energy

A team of researchers has performed the first room-temperature X-ray measurements on the SARS-CoV-2 main protease — the enzyme that enables the virus to reproduce.

Omar Demerdash

With the rise of the global pandemic, Omar Demerdash, a Liane B. Russell Distinguished Staff Fellow at ORNL since 2018, has become laser-focused on potential avenues to COVID-19 therapies.

Coronavirus graphic

In the race to identify solutions to the COVID-19 pandemic, researchers at the Department of Energy’s Oak Ridge National Laboratory are joining the fight by applying expertise in computational science, advanced manufacturing, data science and neutron science.

Coronavirus research

Researchers at the Department of Energy’s Oak Ridge National Laboratory have used Summit, the world’s most powerful and smartest supercomputer, to identify 77 small-molecule drug compounds that might warrant further study in the fight

Scientists created a novel polymer that is as effective as natural proteins in transporting protons through a membrane. Credit: ORNL/Jill Hemman

Biological membranes, such as the “walls” of most types of living cells, primarily consist of a double layer of lipids, or “lipid bilayer,” that forms the structure, and a variety of embedded and attached proteins with highly specialized functions, including proteins that rapidly and selectively transport ions and molecules in and out of the cell.

The image visualizes how the team’s multitask convolutional neural network classifies primary cancer sites. Image credit: Hong-Jun Yoon/ORNL

As the second-leading cause of death in the United States, cancer is a public health crisis that afflicts nearly one in two people during their lifetime.

Liane Russell

A select group gathered on the morning of Dec. 20 at the Department of Energy’s Oak Ridge National Laboratory for a symposium in honor of Liane B. Russell, the renowned ORNL mammalian geneticist who died in July.

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.

Illustration of the intricate organization of the PKA structure, wherein different parts of the protein are connected through elaborate hydrogen bonding networks (dashed yellow lines), glued together by the hydrophobic assemblies (light blue and orange volumes)—all working together to build the functional active site. Insert shows protonation of the transferred phosphoryl group (cyan mesh) and its many interactions with water and the active site amino acid residues. Credit: Jill Hemman/ORNL

OAK RIDGE, Tenn., March 20, 2019—Direct observations of the structure and catalytic mechanism of a prototypical kinase enzyme—protein kinase A or PKA—will provide researchers and drug developers with significantly enhanced abilities to understand and treat fatal diseases and neurological disorders such as cancer, diabetes, and cystic fibrosis.

(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.