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Quantum simulation of enzyme catalysis


Boekelheide, Nicholas (2013) Quantum simulation of enzyme catalysis. Dissertation (Ph.D.), California Institute of Technology.


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.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Enzyme catalysis; Quantum simulation; Hydrogen tunneling
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Miller, Thomas F.
Thesis Committee:
  • Marcus, Rudolph A. (chair)
  • Gray, Harry B.
  • Shan, Shu-ou
  • Miller, Thomas F.
Defense Date:6 June 2013
Non-Caltech Author Email:boekelheide (AT)
Funding AgencyGrant Number
National Science Foundation Graduate Research FellowshipUNSPECIFIED
Record Number:CaltechTHESIS:06102013-024419372
Persistent URL:
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7878
Deposited By: Nicholas Boekelheide
Deposited On:12 Jun 2013 18:25
Last Modified:09 May 2016 17:48

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