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First atomistic to tissue multiscale computational pipeline developed for screening drugs for cardiotoxicity.

XSEDE-allocated simulations on Stampede2 of TACC and Comet of SDSC; also Anton2 of PSC and Blue Waters of NCSA helped scientists model 130,000 atom systems to study interactions of drug molecules with an ion channel protein embedded in a hydrated lipid bilayer.

The prototype model offers an alternative to QT interval prolongation as the proxy indicator for drug-induced proarrhythmia.

Research could help allow more safe pharmaceuticals to reach patients.


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