Skip to main content
INCITE logo

The U.S. Department of Energy’s Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program is seeking proposals for high-impact, computationally intensive research campaigns in a broad array of science, engineering and computer science domains. 

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

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.  

Distinguished Inventors

Six scientists at the Department of Energy’s Oak Ridge National Laboratory were named Battelle Distinguished Inventors, in recognition of obtaining 14 or more patents during their careers at the lab.

The first neutron structure of the SARS-CoV-2 main protease enzyme revealed unexpected electrical charges in the amino acids cysteine (negative) and histidine (positive), providing key data about the virus’s replication. Credit: Jill Hemman/ORNL, U.S. Dept. of Energy

To better understand how the novel coronavirus behaves and how it can be stopped, scientists have completed a three-dimensional map that reveals the location of every atom in an enzyme molecule critical to SARS-CoV-2 reproduction.

Analyses of lung fluid cells from COVID-19 patients conducted on the nation’s fastest supercomputer point to gene expression patterns that may explain the runaway symptoms produced by the body’s response to SARS-CoV-2. Credit: Jason B. Smith/ORNL, U.S. Dept. of Energy

A team led by Dan Jacobson of Oak Ridge National Laboratory used the Summit supercomputer at ORNL to analyze genes from cells in the lung fluid of nine COVID-19 patients compared with 40 control patients.

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.

Gina Tourassi, left, has been appointed as director of the National Center for Computational Sciences at Oak Ridge National Laboratory. Tourassi replaces NCCS director Jim Hack, who will transition to a strategic leadership role in CCSD. Credit: Carlos Jones/ORNL

Gina Tourassi has been appointed as director of the National Center for Computational Sciences, a division of the Computing and Computational Sciences Directorate at Oak Ridge National Laboratory.

U.S. Department of Energy and Cray to Deliver Record-Setting Frontier Supercomputer at ORNL

OAK RIDGE, Tenn., May 7, 2019—The U.S. Department of Energy today announced a contract with Cray Inc. to build the Frontier supercomputer at Oak Ridge National Laboratory, which is anticipated to debut in 2021 as the world’s most powerful computer with a performance of greater than 1.5 exaflops.

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.