Ab initio QM/MM free-energy studies of arginine deiminase catalysis: The protonation state of the Cys nucleophile

Journal of Physical Chemistry B

Volumn 115, Issue 13, 2011, Pages 3725-3733

  Ke, Zhihong ^a   Guo, Hua ^a   Xie, Daiqian ^b   Wang, Shenglong ^c   Zhang, Yingkai ^c  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b NANJING UNIVERSITY   (China)

^c NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ARGININE; CALCULATIONS; CATALYSIS; ENERGY BARRIERS; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULAR MODELING; NUCLEOPHILES; PROTONATION; REACTION KINETICS;

AB INITIO; ACTIVATION FREE ENERGY; ARGININE DEIMINASES; ENERGY STUDIES; L-ARGININE; MICHAELIS COMPLEX; MOLECULAR DYNAMICS SIMULATIONS; PROTONATED STATE; PROTONATION STATE; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; REACTION BARRIERS; UMBRELLA SAMPLING;

AMINO ACIDS;

EID: 79953276704     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp200843s     Document Type: Article

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