IBM teams with Cleveland Clinic and RIKEN to simulate 12,635-atom protein

Scientists at Cleveland Clinic, RIKEN, and IBM (NYSE: IBM) have simulated protein complexes containing up to 12,635 atoms using quantum computers, according to a press release statement. The researchers describe this as the largest simulation of biologically meaningful molecules performed with quantum hardware.

The simulation was conducted using IBM's 156-qubit IBM Quantum Heron processors at Cleveland Clinic and RIKEN, working alongside classical supercomputers Fugaku at RIKEN and Miyabi-G at the University of Tokyo and University of Tsukuba. The approach pairs quantum and classical computers in what IBM terms quantum-centric supercomputing.

The team achieved results roughly 40 times larger than what the same method could accomplish six months prior. The accuracy of simulations in a key workflow step improved by up to 210 times during this period, according to the findings published in a pre-print study on arXiv.

"This work marks an important advance and underscores quantum computing's emerging role on systems of relevance to drug discovery," said Kenneth Merz, lead author and staff scientist in Cleveland Clinic's Computational Life Sciences Department. "By crossing the 12,000-atom barrier, we have significantly expanded the scale of biologically meaningful molecular simulations possible with quantum computing."

The research builds on previous work, including a 303-atom benchmark molecule called Trp-cage, which was described as the first full quantum-centric simulation of 20 amino acids. The computational process required up to 94 qubits running nearly 6,000 quantum operations for certain simulation components.

The team used a novel algorithm called EWF-TrimSQD to reduce computational overhead. Classical computers decomposed protein-ligand complexes into fragments, while quantum processors calculated the quantum-mechanical behavior of those pieces.

The research received support from NEDO under Japan's Ministry of Economy, Trade and Industry.

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