The most important chemical reaction in human biology happens on a cellular level to release energy so your body can move, repair and sustain itself. On average, this process happens 1,021 times every second. It’s called hydrolysis of adenosine triphosphate (ATP) and, despite its common occurrence, scientists don’t fully understand how it works. 

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Ryan LaRose

However, algorithms developed by Ryan LaRose, assistant professor in the Departments of Computational Mathematics, Science and Engineering, Electrical and Computer Engineering, and Physics and Astronomy at Michigan State, provide new ways to use quantum computing to better understand this reaction, as well as design drugs to address specific diseases. 

It can be extremely expensive to use traditional methods like Quantum Mechanics/Molecular Mechanics (QM/MM) to learn about the inner workings of biomolecules and how they behave in the presence of outside forces. Additionally, QM/MM doesn’t always capture what happens in long-range biomolecular reactions.   

LaRose’s innovations in quantum algorithms allow researchers who model biomolecular reactions to work faster and with greater accuracy, while reducing the energy used by quantum computers. 

He expects these new algorithms to significantly expand computational power and increase efficiency, effectively disrupting many current research approaches. In particular, drug discovery pipelines — of which over half currently use molecular screening for early stage screening and lead optimization — will benefit from quantum algorithms. 

Additional potential future applications include exploring treatments for gene mutations that cause cancer and myotonic dystrophy, identifying new antibacterial drugs, providing  personalized precision medicine and facilitating donor matching.

To learn more about LaRose’s work:

MSU College of Engineering Media and Public Relations page

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