TY - JOUR
T1 - Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer
AU - Ettenhuber, Patrick
AU - Hansen, Mads Bøttger
AU - Poier, Pier Paolo
AU - Shaik, Irfansha
AU - Rasmussen, Stig Elkjaer
AU - Madsen, Niels Kristian
AU - Majland, Marco
AU - Jensen, Frank
AU - Olsen, Lars
AU - Zinner, Nikolaj Thomas
PY - 2025/4/8
Y1 - 2025/4/8
N2 - Quantum computing (QC) provides a promising avenue for enabling quantum chemistry calculations, which are classically impossible due to 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 have been dedicated to developing and scaling algorithms for Noisy Intermediate-Scale Quantum (NISQ) devices to showcase the practical usefulness of such machines. To demonstrate the usefulness of NISQ devices in the field of chemistry, we apply our recently developed FAST-VQE algorithm and a state-of-the-art 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 catalyzed 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.
AB - Quantum computing (QC) provides a promising avenue for enabling quantum chemistry calculations, which are classically impossible due to 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 have been dedicated to developing and scaling algorithms for Noisy Intermediate-Scale Quantum (NISQ) devices to showcase the practical usefulness of such machines. To demonstrate the usefulness of NISQ devices in the field of chemistry, we apply our recently developed FAST-VQE algorithm and a state-of-the-art 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 catalyzed 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.
UR - http://www.scopus.com/inward/record.url?scp=105002343204&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.5c00022
DO - 10.1021/acs.jctc.5c00022
M3 - Journal article
C2 - 40162965
SN - 1549-9618
VL - 21
SP - 3493
EP - 3503
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 7
ER -