Supercomputing Drug Screening for Deadly Heart Arrhythmias

Using XSEDE supercomputers, scientists have developed for the first time a way to screen drugs through their chemical structures for induced arrhythmias. Death from sudden cardiac arrest causes the most deaths by natural causes in the U.S. estimated at 325,000 per year. "Stampede 2 offered a large array of powerful multi-core CPU nodes, which we were able to efficiently use for dozens of molecular dynamics runs we had to do in parallel. Such efficiency and scalability rivaled and even exceeded other resources we used for those simulations including even GPU equipped nodes," Vorobyov added.

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