Calculating the energy profile of an enzymatic reaction on a quantum computer

Abstract

Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant algorithms and hardware, for which an exponential speedup is predicted, are currently out of reach, recent research efforts are dedicated to developing and scaling algorithms for Noisy Intermediate-Scale Quantum (NISQ) devices to showcase the practical utility of such machines. To demonstrate the utility of NISQ devices in the field of chemistry, we apply our recently developed FAST-VQE algorithm and a novel quantum gate reduction strategy based on propositional satisfiability together with standard optimization tools for the simulation of the rate-determining proton transfer step for CO2 hydration catalysed by carbonic anhydrase resulting in the first application of a quantum computing device for the simulation of an enzymatic reaction. To this end, we have combined classical force field simulations with quantum mechanical methods on classical and quantum computers in a hybrid calculation approach. The presented technique significantly enhances the accuracy and capabilities of QC-based molecular modeling and finally pushes it into compelling and realistic applications. The framework is general and can be applied beyond the case of computational enzymology.

References in corpus (13)

• Noisy intermediate-scale quantum (NISQ) algorithms
• t$|$ket$⟩$ : A Retargetable Compiler for NISQ Devices
• Quantum computing enhanced computational catalysis
• Qubit-excitation-based adaptive variational quantum eigensolver
• Drug design on quantum computers
• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
• Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
• ADAPT-QSCI: Adaptive Construction of an Input State for Quantum-Selected Configuration Interaction
• Corresponding Active Orbital Spaces along Chemical Reaction Paths
• Quantum Information-Assisted Complete Active Space Optimization (QICAS)
• Reducing the CNOT count for Clifford+T circuits on NISQ architectures
• Fermionic Adaptive Sampling Theory for Variational Quantum Eigensolvers
• Dynamic Qubit Routing with CNOT Circuit Synthesis for Quantum Compilation

Cited by in corpus (2)

• Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
• Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects