Quantum Computing for hydrolysis reactions in protein environments

Quantum simulation for hydrolysis reactions in protein environments, with a particular focus on adenosine triphosphate (ATP) and guanosine triphosphate (GTP).

Quantum Simulation

Stanford University

Virginia Tech

Brown University

University of Colorado Boulder

Michigan State University

Lawrence Berkeley National Laboratory

Azulene Labs

NASA

University of Illinois Urbana-Champaign

RIACS

New York University

How quantum could help

ATP and GTP are main metabolic reactions that drive cellular function, where metabolic dysfunction is a key determinant of disease, including many cancers. A detailed understanding of how proteins catalyze the hydrolysis of these reactions could aid the design of new inhibitors and therapeutic strategies. In this case an adaptive variational quantum eigensolver (VQE) could be used to construct force fields capable of driving quantum-mechanically accurate dynamical simulations. These results will guide the development of molecular dynamics models of hydrolysis, ultimately enabling the exploration of fundamental questions surrounding one of the most important chemical reactions in human biology.