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Scientists from Cleveland Clinic, RIKEN and IBM have simulated a 12,635-atom protein complex using quantum computers and two of the world’s most powerful supercomputers, marking what the organisations say is the largest known simulation of biologically meaningful molecules performed with quantum hardware.
The milestone research used IBM quantum computers alongside the Fugaku supercomputer at RIKEN in Japan and Miyabi-G, operated by the University of Tokyo and the University of Tsukuba. According to IBM, the approach combined IBM’s 156-qubit IBM Quantum Heron processors with classical computing infrastructure, allowing quantum and classical systems to solve different parts of the simulations simultaneously.
IBM explained the simulations were made possible through an algorithm designed to optimise how quantum and classical computers work together in what the company describes as a “quantum-centric supercomputing” framework.
Using the approach, the team could model protein systems around 40 times larger than what the same method could achieve six months earlier. The accuracy of a key stage in the workflow also improved by up to 210 times during the same period.
According to IBM, the work demonstrates how quantum computing is beginning to mature into a practical scientific tool for tackling complex problems in biology, chemistry and life sciences.
“For years, quantum computing has been a promise. Now, quantum computers are producing results that matter to science,” said IBM Research Director and IBM Fellow Jay Gambetta.
“The systems we simulated here are the kind of molecules that biologists and chemists work with in the real world.”
IBM believes the work provides a pathway toward larger and more accurate molecular simulations that could eventually support drug discovery and the study of enzyme catalysts and molecular interactions.
“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 of the study 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 and demonstrated a framework for applying these methods to scientifically relevant problems at a larger scale.”
