Cleveland Clinic, RIKEN, and IBM are finalists for the 2026 ACM Gordon Bell Prize for a simulation of a 12,635-atom protein, the largest known quantum-enabled simulation of its kind. The research team combined Cleveland Clinic’s computational chemistry expertise with IBM Quantum Heron processors and RIKEN’s high-performance computing resources, including the “Fugaku” and new “ROQUO” supercomputers.
This achievement coincides with a new automated workflow running on ROQUO that accelerates research and improves the accuracy of protein-ligand binding energy calculations, producing results that better reflect expected behavior in benchmark systems. These advances, the team reports, could enable study of more complex molecular systems and demonstrate how coordinated quantum and classical computing can accelerate scientific discovery.
12,635-Atom Protein Simulation Earns Gordon Bell Finalist Recognition
The workflow minimizes manual coordination and data transfer between computing centers, a previous bottleneck in complex molecular modeling, and builds upon work initially demonstrated in May. By streamlining operations, the team reports improved accuracy in calculating protein-ligand binding energy; the new workflow generates results aligning more closely with expected behaviors in benchmark systems. “Together, these advances could help researchers study more proteins, evaluate more experimental conditions, and scale to increasingly complex molecular systems,” the team states in a recent arXiv paper detailing the progress.
This coordinated use of quantum and classical computing resources promises to accelerate scientific discovery, allowing for the investigation of molecular systems previously intractable due to computational limitations. The simulation represents the largest known quantum-enabled modeling of biologically relevant molecules, and the team’s advancements underscore the potential of combined quantum-HPC approaches to push the boundaries of molecular research.
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