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

Preparation andin vivocharacterization of a cocaine hydrolase engineered from human butyrylcholinesterase for metabolizing cocaine

(2013) Liu Xue et al.   BIOCHEMICAL JOURNAL

Fundamental Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Heroin

(2013) Yan Qiao et al.   BIOCHEMISTRY

Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide

(2013) Donghui Wei et al.   BIOCHEMISTRY

Catalytic mechanism of cytochrome P450 for N-methylhydroxylation of nicotine: reaction pathways and regioselectivity of the enzymatic nicotine oxidation

(2013) Dongmei Li et al.   DALTON TRANSACTIONS

Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights from First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations

(2013) Donghui Wei et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Why Does the G117H Mutation Considerably Improve the Activity of Human Butyrylcholinesterase against Sarin? Insights from Quantum Mechanical/Molecular Mechanical Free Energy Calculations

(2012) Yuan Yao et al.   BIOCHEMISTRY

Reaction Pathway and Free Energy Profiles for Butyrylcholinesterase-Catalyzed Hydrolysis of Acetylthiocholine

(2012) Xi Chen et al.   BIOCHEMISTRY

Fundamental Reaction Pathway and Free Energy Profile for Inhibition of Proteasome by Epoxomicin

(2012) Donghui Wei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pharmacokinetic modeling of subcutaneous heroin and its metabolites in blood and brain of mice

(2011) Fernando Boix et al.   ADDICTION BIOLOGY

Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-agents

(2011) Marielle Wandhammer et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Fundamental Reaction Pathway and Free Energy Profile for Hydrolysis of Intracellular Second Messenger Adenosine 3′,5′-Cyclic Monophosphate (cAMP) Catalyzed by Phosphodiesterase-4

(2011) Xi Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Design of High-Activity Mutants of Human Butyrylcholinesterase against (−)-Cocaine: Structural and Energetic Factors Affecting the Catalytic Efficiency

(2010) Fang Zheng et al.   BIOCHEMISTRY

Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Acetylcholine

(2010) Xi Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Design, Preparation, and Characterization of High-Activity Mutants of Human Butyrylcholinesterase Specific for Detoxification of Cocaine

(2010) L. Xue et al.   MOLECULAR PHARMACOLOGY

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Free-Energy Perturbation Simulation on Transition States and Redesign of Butyrylcholinesterase

(2009) Wenchao Yang et al.   BIOPHYSICAL JOURNAL

Increased Locomotor Activity Induced by Heroin in Mice: Pharmacokinetic Demonstration of Heroin Acting as a Prodrug for the Mediator 6-Monoacetylmorphine in Vivo

(2009) J. M. Andersen et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Fundamental Reaction Mechanism and Free Energy Profile for (−)-Cocaine Hydrolysis Catalyzed by Cocaine Esterase

(2009) Junjun Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling the Catalysis of Anti-Cocaine Catalytic Antibody: Competing Reaction Pathways and Free Energy Barriers

(2008) Yongmei Pan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Most Efficient Cocaine Hydrolase Designed by Virtual Screening of Transition States

(2008) Fang Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination

(2008) Anastassia N. Alexandrova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY