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Materials science duo advances next wave of alloys; work conducted at ORNL, UT

Posted at 9:15 pm March 24, 2015
By University of Tennessee Leave a Comment

Louis Santodonato

Louis Santodonato

Peter Liaw

Peter Liaw

KNOXVILLE—High-entropy alloys—substances constructed with equivalent quantities of five or more metals—might hold the key to future manufacturing and construction, and two researchers from the University of Tennessee in Knoxville could help pave the way.

Doctoral candidate Louis Santodonato, along with his adviser Professor Peter Liaw, both in materials science, did an extensive study into this class of materials, which are considerably lighter and less prone to fracture, corrosion, and oxidation than conventional alloys.

The pair used various methods to observe and model the atomic mixing behavior of high-entropy alloys, work that was picked up by the prestigious journal Nature Communications. [Read more…]

Filed Under: College, Education, Front Page News, Oak Ridge National Laboratory, U.S. Department of Energy Tagged With: alloys, Center for Nanophase Materials Science, construction, Department of Materials Science and Engineering, high-entropy alloys, Louis Santodonato, manufacturing, Nature Communications, Oak Ridge National Laboratory, Peter Liaw, Spallation Neutron Source, University of Tennessee, UT

Supercomputers help ORNL researchers identify molecular switch that controls cell behavior

Posted at 12:39 am December 18, 2013
By Oak Ridge National Laboratory Leave a Comment

E. coli Chemoreceptor Switch

Red and blue molecules represent a conformational switch essential to the signaling mechanism of an E. coli chemoreceptor that researchers discovered using computational molecular dynamics simulations. (Image credit: Davi Ortega)

If scientists can control cellular functions such as movement and development, they can cripple cells and pathogens that are causing disease in the body.

Supported by National Institutes of Health grants, researchers at Oak Ridge National Laboratory, the University of Tennessee, and the UT-ORNL Joint Institute for Computational Sciences discovered a molecular “switch” in a receptor that controls cell behavior using detailed molecular dynamics simulations on a computer called Anton built by D.E. Shaw Research in New York City. To study an even larger signaling complex surrounding the switch, the team is expanding these simulations on Titan—the nation’s most powerful supercomputer, managed by the Oak Ridge Leadership Computing Facility at ORNL.

Researchers identified the molecular switch on Anton (which was designed to perform speedy molecular dynamics simulations) by simulating 140,000 atoms that make up the signaling part of the Tsr chemoreceptor that controls motility in E. coli. Like other receptors, Tsr spans the cell membrane, communicating to proteins inside the cell in order to respond to threats or opportunities in the environment. [Read more…]

Filed Under: Front Page News, Oak Ridge National Laboratory, Science Tagged With: Anton, cell behavior, chemoreceptor, D.E. Shaw Research, Davi Ortega, dimer, E. coli, Igor Zhulin, Jerome Baudry, JICS, John Parkinson, molecular switch, National Institutes of Health, Nature Communications, Oak Ridge Leadership Computing Facility, Oak Ridge National Laboratory, ORNL, ORNL Computer Science and Mathematics Division, Phe396, phenylalanine amino acids, phenylalanine pairs, receptor, signaling, supercomputer, Titan, Tsr, University of Tennessee, University of Utah, UT Biochemistry and Cellular and Molecular Biology Department, UT Department of Microbiology, UT-ORNL Center for Molecular Biophysics, UT-ORNL Joint Institute for Computational Sciences

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Public Notice: NNSA announces no significant impact of Y-12 Development Organization operations at Horizon Center

AVAILABILITY OF THE FINAL ENVIRONMENTAL ASSESSMENT FOR THE OFFSITE HOUSING OF THE Y-12 DEVELOPMENT … [Read More...]

ADFAC seeks contractors for five homes

Aid to Distressed Families of Appalachian Counties (ADFAC) is a non-profit community based agency, … [Read More...]

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