Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

Direct dynamics calculations employing hybrid quantum mechanical and molecular mehanical (QM/MM) potentials and molecular dynamics simulation methods have been used to explore the important dynamic role that enzyme structure has on proton transfer in the C-H bond breakage of a methylamine substrate...

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Veröffentlicht in:	Faraday discussions 2003-01, Vol.122, p.223-242
Hauptverfasser:	Tresadern, Gary, Nunez, Sara, Faulder, Paul F, Wang, Hong, Hillier, Ian H, Burton, Neil A
Format:	Artikel
Sprache:	eng
Schlagworte:	Enzymes - chemistry Enzymes - metabolism Isotopes Kinetics Methylamines - chemistry Methylamines - metabolism Models, Molecular Motion Oxidoreductases Acting on CH-NH Group Donors - chemistry Oxidoreductases Acting on CH-NH Group Donors - metabolism
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