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Supercomputing the P53 Protein as a Promising Anticancer Therapy


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The p53 protein.

A University of California, San Diego professor is using the Stampede supercomputer to model the tumor suppression protein p53.

Credit: Texas Advanced Computing Center

University of California, San Diego professor Rommie Amaro is using the Stampede supercomputer at the Texas Advanced Computing Center at the University of Texas at Austin to model the tumor suppression protein p53.

Amaro and colleagues are studying the full-length p53, which includes the single binding domain and additional domains, in tetramer form, and in complex with different segments of DNA. The full-length p53 is challenging because of its complex architecture and multiple, highly flexible regions.

The researchers have modeled the largest atomic level system of the protein p53 to date--more than 1.5 million atoms. The team set up three different systems and ran three different copies of each system to test variability in the data for a total of nine different simulations for nearly a microsecond of aggregated dynamics.

"It gives us a much more complete picture of what is actually happening," Amaro says. "It's a few steps closer to reality than anything we've been able to accomplish yet."

Amaro says the discoveries could potentially translate into new cancer therapies.

From Texas Advanced Computing Center
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Abstracts Copyright © 2016 Information Inc., Bethesda, Maryland, USA


 

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