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Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine

Yan Qiao,ab   Keli Han*a and   Chang-Guo Zhan*b  
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State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Zhongshan Road 457, Dalian 116023, P. R. China
Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, USA
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Org. Biomol. Chem., 2014,12, 2214-2227

DOI: 10.1039/C3OB42464B
Received 10 Dec 2013, Accepted 14 Feb 2014
First published online 04 Mar 2014
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