Enzyme mechanisms from molecular modeling and isotope effects.

  title={Enzyme mechanisms from molecular modeling and isotope effects.},
  author={Agnieszka Dybala-Defratyka and Michal Rostkowski and Piotr Paneth},
  journal={Archives of biochemistry and biophysics},
  volume={474 2},
The application of kinetic isotope effects and molecular modeling to characterize three enzyme-catalyzed reactions is presented; the mechanism of the chloroacid dehalogenase catalyzed reaction is approached using chlorine kinetic isotope effects and solvent kinetic isotope effects. The pre-steady-state phase of the reaction catalyzed by methylmalonyl-CoA mutase is approached by different QM/MM schemes and the results are validated by comparison with the experimental value of the deuterium… CONTINUE READING

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