Quantum Simulation of Enzyme Catalysis

Citation

Boekelheide, Nicholas (2013) Quantum Simulation of Enzyme Catalysis. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/A27J-Q614. https://resolver.caltech.edu/CaltechTHESIS:06102013-024419372

Abstract

Separating the dynamics of variables that evolve on different timescales is a common assumption in exploring complex systems, and a great deal of progress has been made in understanding chemical systems by treating independently the fast processes of an activated chemical species from the slower processes that proceed activation. Protein motion underlies all biocatalytic reactions, and understanding the nature of this motion is central to understanding how enzymes catalyze reactions with such specificity and such rate enhancement. This understanding is challenged by evidence of breakdowns in the separability of timescales of dynamics in the active site form motions of the solvating protein. Quantum simulation methods that bridge these timescales by simultaneously evolving quantum and classical degrees of freedom provide an important method on which to explore this breakdown. In the following dissertation, three problems of enzyme catalysis are explored through quantum simulation.

Thesis Files