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Gina Tourassi, left, has been appointed as director of the National Center for Computational Sciences at 91°µÍø. Tourassi replaces NCCS director Jim Hack, who will transition to a strategic leadership role in CCSD. Credit: Carlos Jones/ORNL

Tourassi appointed director of ORNL National Center for Computational Sciences

Gina Tourassi has been appointed as director of the National Center for Computational Sciences, a division of the Computing and Computational Sciences Directorate at 91°µÍø.

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

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 91°µÍø, which is anticipated to debut in 2021 as the world’s most powerful computer with a performance of greater than 1.5 exaflops.

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, 91°µÍø’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
(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.

New ORNL AI tool revolutionizes process for matching cancer patients with clinical trials

OAK RIDGE, Tenn., March 4, 2019—A team of researchers from the Department of Energy’s 91°µÍø Health Data Sciences Institute have harnessed the power of artificial intelligence to better match cancer patients with clinical trials.

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Tree of life: Poplar studies yield human cancer insights

While studying the genes in poplar trees that control callus formation, scientists at 91°µÍø have uncovered genetic networks at the root of tumor formation in several human cancers.