Nuclear quantum effects and kinetic isotope effects in enzyme reactions

[Display omitted] •We review multiscale simulation approaches to kinetic isotope effects.•We present background on path-integral methods for kinetic isotope effects.•We review some historical QM/MM simulations of kinetic isotope effects.•We bring examples of multiscale kinetic isotope simulations fo...

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Veröffentlicht in:	Archives of biochemistry and biophysics 2015-09, Vol.582, p.18-27
Hauptverfasser:	Vardi-Kilshtain, Alexandra, Nitoker, Neta, Major, Dan Thomas
Format:	Artikel
Sprache:	eng
Schlagworte:	Enzyme catalysis Enzymes - chemistry Enzymes - metabolism Isotopes Kinetic isotope effects Kinetics Models, Biological Nuclear quantum effects QM/MM Quantum Theory Thermodynamics
Online-Zugang:	Volltext
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