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Using Supercomputers to Find a Bacterial 'Off' Switch

Nerval's Lobster (2598977) writes | about 8 months ago

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Nerval's Lobster (2598977) writes "The comparatively recent addition of supercomputing to the toolbox of biomedical research may already have paid off in a big way: Researchers have used a bio-specialized supercomputer to identify a molecular “switch” that might be used to turn off bad behavior by pathogens. They’re now trying to figure out what to do with that discovery by running even bigger tests on the world’s second-most-powerful supercomputer. The “switch” is a pair of amino acids called Phe396 that helps control the ability of the E. coli bacteria to move under its own power. Phe396 sits on a chemoreceptor that extends through the cell wall, so it can pass information about changes in the local environment to proteins on the inside of the cell. Its role was discovered by a team of researchers from the University of Tennessee and the ORNL Joint Institute for Computational Sciences using a specialized supercomputer called Anton, which was built specifically to simulate biomolecular interactions among proteins and other molecules to give researchers a better way to study details of how molecules interact. “For decades proteins have been viewed as static molecules, and almost everything we know about them comes from static images, such as those produced with X-ray crystallography,” according to Igor Zhulin, a researcher at ORNL and professor of microbiology at UT, in whose lab the discovery was made. “But signaling is a dynamic process, which is difficult to fully understand using only snapshots.”"
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