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Promising Drug Leads Identified to Combat Heart Disease

Using a unique computational approach to rapidly sample, in millisecond time intervals, proteins in their natural state of gyrating, bobbing, and weaving, a research team from UC San Diego and Monash University in Australia has identified promising drug leads that may selectively combat heart disease, from arrhythmias to cardiac failure. Reported in the September 5, 2016 Proceedings of the National Academy of Sciences (PNAS) Early Edition, the researchers used the computing power of Gordon and Comet, based at the San Diego Supercomputer Center (SDSC) at UC San Diego; and Stampede, at the Texas Advanced Computing Center at the University of Texas at Austin, to perform an unprecedented survey of protein structures using accelerated molecular dynamics or aMD – a method that performs a more complete sampling of the myriad shapes and conformations that a target protein molecule may go through. The computing resources were provided by the National Science Foundation-funded Extreme Science and Engineering Discovery Environment (XSEDE) program, one of the most advanced collections of integrated digital resources and services in the world. Learn more at

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