Scientists from Cleveland Clinic in Cleveland, RIKEN and IBM have used quantum computing to simulate protein complexes of up to 12,635 atoms, the largest biologically meaningful molecules modeled with quantum hardware to date.
The milestone highlights progress in applying quantum computing to real-world scientific problems, particularly in biology and drug discovery, according to a May 5 news release.
The team combined quantum processors with classical supercomputers in a “quantum-centric supercomputing” approach, allowing each system to handle different parts of the simulation. Classical computers broke down the molecules into smaller fragments, while quantum systems calculated their quantum mechanical behavior before results were recombined.
Using this method, researchers simulated proteins about 40 times larger than previously possible and improved accuracy in part of the workflow by up to 210 times over six months. The advance was enabled by a hybrid quantum-classical algorithm designed to reduce computational demands.
The work addresses a key challenge in drug development: predicting how drug candidates bind to proteins, a process that remains difficult and costly with existing computational methods, according to the release.
Researchers said the findings mark an early step toward using quantum computing to model complex molecular systems more accurately, which could eventually support studies of drug interactions and other biological processes.
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