Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: Potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values

Molecular Physics

Volumn 101, Issue 17, 2003, Pages 2775-2784

  Tresadern, Gary ^a   Wang, Hong ^a   Faulder, Paul F ^a   Burton, Neil A ^a   Hillier, Ian H ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMINES; CALCULATIONS; CATALYSIS; ELECTRON ENERGY LEVELS; ELECTRON TUNNELING; ENZYMES; ISOTOPES; MOLECULAR DYNAMICS; QUANTUM THEORY; RATE CONSTANTS; SUBSTRATES;

KINETIC ISOTOPE EFFECT; METHYLAMINE DEHYDROGENASE; MOLECULAR MECHANICAL MODEL; POTENTIAL ENERGY SURFACE; QUANTUM MECHANICAL MODELS;

MOLECULAR PHYSICS;

EID: 1542377623     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/0026897031000121271     Document Type: Article

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