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Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy Simulations

Daniel Roston1, Xiya Lu1, Dong Fang1

  • 1Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Madison, WI, United States.

Methods in Enzymology
|August 29, 2018
PubMed

Keywords:
Free energy relationshipKinetic isotope effectMechanochemical couplingPhosphoryl transferQM/MM free energy simulationTransition state

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