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Title: Simulation studies of aromatic amine dehydrogenase bound phenylethylamine analogues
Author: Peartree, Philip Neil Alexander
ISNI:       0000 0004 2718 5666
Awarding Body: University of Manchester
Current Institution: University of Manchester
Date of Award: 2011
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A series of para-substituted phenylethylamine analogues bound to the enzyme aromatic amine dehydrogenase have been simulated using quantum mechanical electronic structure calculations and molecular mechanical molecular dynamics simulations. Trends have been verified connecting bond dissociation energy (and thus driving force) to observed rate constants and activation enthalpy. Trends have been identified in connecting statistics drawn from molecular dynamics simulations and the temperature dependence of the kinetic isotope effect, notably that as the temperature dependence of the kinetic isotope effect increases the flexibility of the promoting vibration decreases. This is explained as being more effected by thermal energy put into the system, and therefore more affected by temperature.
Supervisor: Sutcliffe, Mike Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Aromatic Amine Dehydrogenase ; AADH ; Hydrogen Tunneling ; Quantum Tunneling ; Computational Chemistry ; Molecular Dynamics ; Enzymology ; Quantum Mechanics