Researchers from Cleveland Clinic, RIKEN, and IBM have carried out the largest quantum-classical chemistry simulation to date, modeling protein-ligand systems with more than 12,000 atoms. The work marks a major scale-up in how quantum computers can be used alongside classical supercomputers to study real-world chemistry problems.
The team simulated two biologically relevant proteins, T4-Lysozyme and Trypsin, along with the molecules they bind to, in a realistic water environment. The largest system reached 12,635 atoms and roughly 30,000 orbitals, pushing far beyond earlier quantum computing demonstrations in chemistry.
This result comes just months after researchers modeled a much smaller 303-atom protein. The new work represents a 40-fold increase in system size and a 210-times improvement in accuracy in a key part of the workflow, highlighting rapid progress in the field.
To achieve this, the researchers combined quantum processors with high-performance classical systems, creating what they describe as a quantum-centric supercomputing workflow. Quantum hardware handled the most complex parts of the calculation, while classical supercomputers stitched the results together.
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