Hydride Transfer in Liver Alcohol Dehydrogenase:  Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

2001 ◽  
Vol 123 (45) ◽  
pp. 11262-11272 ◽  
Author(s):  
Salomon R. Billeter ◽  
Simon P. Webb ◽  
Pratul K. Agarwal ◽  
Tzvetelin Iordanov ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Alcohol Dehydrogenase ◽  
Quantum Dynamics ◽  
Isotope Effects ◽  
Hydride Transfer ◽  
Kinetic Isotope Effects ◽  
Liver Alcohol Dehydrogenase ◽  
Kinetic Isotope

Secondary Kinetic Isotope Effects in Bimolecular Nucleophilic Substitutions. V. The Role of the Solvent in the Reaction Between Methyl Iodide and Pyridine

1972 ◽  
Vol 50 (7) ◽  
pp. 982-985 ◽  
Author(s):  
K. T. Leffek ◽  
A. F. Matheson
Keyword(s):  
Transition State ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
State Structure ◽  
Transition State Structure ◽  
Initial State ◽  
Nucleophilic Substitutions ◽  
Kinetic Isotope ◽  
Deuterium Isotope Effects

Secondary kinetic deuterium isotope effects are presented for the reaction of methyl-d3 iodide and pyridine in four different solvents. Calculations on mass and moment of inertia change with deuteration in the initial state and an assumed tetrahedral transition state, together with internal rotational effects, are used to rationalize the inverse isotope effects. It is concluded from the variation of the isotopic rate ratio, that the transition state structure varies with solvent.

scholarly journals Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies

Biochemistry ◽  
2015 ◽  
Vol 55 (1) ◽  
pp. 157-166 ◽  
Author(s):  
Zhen Wang ◽  
Dimitri Antoniou ◽  
Steven D. Schwartz ◽  
Vern L. Schramm
Keyword(s):  
Isotope Effects ◽  
Hydride Transfer ◽  
Kinetic Isotope Effects ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling ◽  
Kinetic Isotope
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