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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.

Belinda Akpa applies her diverse expertise and high-performance computing to accelerate the drug discovery process and increase the chances of success when candidate molecules go to clinical trials. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Belinda Akpa: Engineering inclusive solutions

Belinda Akpa is a chemical engineer with a talent for tackling big challenges and fostering inclusivity and diversity in the next generation of scientists.

Rich Giannone uses bioanalytical mass spectrometry to examine proteins, the primary driver in biological systems.

Rich Giannone: Solving puzzles through proteins

Rich Giannone uses bioanalytical mass spectrometry to examine proteins, the primary driver in biological systems.

ATOM logo

Oak Ridge National Laboratory joins ATOM Consortium to Accelerate Drug Discovery

The Accelerating Therapeutics for Opportunities in Medicine , or ATOM, consortium today announced the U.S. Department of Energy’s Oak Ridge, Argonne and Brookhaven national laboratories are joining the consortium to further develop ATOM’s artificial intelligence, or AI-driven, drug discovery platform.

Targeted alpha therapy can deliver radiation to specific cells, with minimal effect on surrounding, healthy cells. Credit: Michelle Lehman and Jaimee Janiga/ORNL, U.S. Dept. of Energy

ORNL meets key FDA milestone for cancer-fighting Ac-225 isotope

A rare isotope in high demand for treating cancer is now more available to pharmaceutical companies developing and testing new drugs.

Neutron scattering experiments show electric charges, shown in red, blue and grey, in the SARS-CoV-2 main protease site where telaprevir binds to the structure. The experiments provide critical data for the design of small-molecule drugs to treat COVID-19. Credit: Jill Hemman and Michelle Lehman/ORNL, U.S. Dept. of Energy

Neutrons reveal unpredicted binding between SARS-CoV-2, hepatitis C antiviral drug

Scientists have found new, unexpected behaviors when SARS-CoV-2 – the virus that causes COVID-19 – encounters drugs known as inhibitors, which bind to certain components of the virus and block its ability to reproduce.  

ORNL recognized the small businesses that have made a positive impact on ORNL’s operations at the virtual 2020 Small Business Awards. Credit: ORNL, U.S. Dept. of Energy

ORNL employees recognized with DOE Secretary’s Honor Awards

Thirty-two Oak Ridge National Laboratory employees were named among teams recognized by former DOE Secretary Dan Brouillette with Secretary’s Honor Awards as he completed his term. Four teams received new awards that reflect DOE responses to the coronavirus pandemic.

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.

Modified deep-learning algorithms unveil features of shape-shifting proteins

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

Neutrons paint atomic portrait of prototypical cell signaling enzyme

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.

Neutron scattering allowed direct observation of how aurein induces lateral segregation in the bacteria membranes, which creates instability in the membrane structure. This instability causes the membranes to fail, making harmful bacteria less effective.

Neutrons—Fighting superbugs

As the rise of antibiotic-resistant bacteria known as superbugs threatens public health, Oak Ridge National Laboratory’s Shuo Qian and Veerendra Sharma from the Bhaba Atomic Research Centre in India are using neutron scattering to study how an antibacterial peptide interacts with and fights harmful bacteria.