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Illustration: Cleveland Clinic/Riken/IBM
Scientists at Cleveland Clinic, the Japanese research institute RIKEN and IBM have taken a major step toward the kind of modeling that could one day predict how a drug latches onto a protein. By pairing quantum computers with two of the world’s most powerful supercomputers, the team simulated trypsin (a digestive enzyme) bound to a partner molecule and immersed in water. The result? A 12,635-ATOM SYSTEM, the largest of its kind ever modeled this way. “This work marks an important advance,” says Kenneth Merz, PhD, a staff scientist in Cleveland Clinic’s Computational Life Sciences Department, “and underscores quantum computing’s emerging role on systems of relevance to drug discovery.”
