Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer

Area of Science:

• Quantum Chemistry
• Computational Enzymology
• Quantum Computing

Background:

• Classical computational chemistry faces limitations with system size.
• Noisy Intermediate-Scale Quantum (NISQ) devices offer potential for complex simulations.
• Developing practical algorithms for NISQ devices is crucial for near-term applications.

Purpose of the Study:

• To demonstrate the utility of NISQ devices in chemistry.
• To simulate the rate-determining step of CO2 hydration catalyzed by carbonic anhydrase.
• To apply a novel quantum algorithm and gate reduction strategy for enzymatic reactions.

Main Methods:

• Hybrid quantum-classical approach combining force field and quantum mechanics.
• Utilized the FAST-VQE algorithm with a propositional satisfiability-based gate reduction strategy.
• Simulated the proton transfer step in CO2 hydration using quantum computing.

Main Results:

• Achieved the first quantum computation simulation of an enzymatic reaction.
• Demonstrated enhanced accuracy and capabilities of QC-based molecular modeling.
• Validated a hybrid approach for realistic quantum chemistry applications.

Conclusions:

• The presented framework enables compelling and realistic applications of quantum computing in molecular modeling.
• The technique is general and applicable beyond computational enzymology.
• Quantum computing shows promise for advancing computational chemistry and related fields.