Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation. - Wikidata - awgldk - TriplyDB

Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.

Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.

http://www.wikidata.org/entity/Q40817713

about

Most efficient cocaine hydrolase designed by virtual screening of transition states Design of high-activity mutants of human butyrylcholinesterase against (-)-cocaine: structural and energetic factors affecting the catalytic efficiency.Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues Structure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction.Rational design of an enzyme mutant for anti-cocaine therapeutics First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution.Novel pharmacological approaches to treatment of drug overdose and addiction Design, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine.Computational and experimental insights into the mechanism of substrate recognition and feedback inhibition of protoporphyrinogen oxidase.Enzyme-therapy approaches for the treatment of drug overdose and addiction.Molecular mechanism of HIV-1 Tat interacting with human dopamine transporter.Metabolism of β-valine via a CoA-dependent ammonia lyase pathway Uricases as therapeutic agents to treat refractory gout: Current states and future directions.How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation.Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-Cocaine Unexpected Reaction Pathway for butyrylcholinesterase-catalyzed inactivation of "hunger hormone" ghrelin.Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase.Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esterase Recent progress in protein drug design and discovery with a focus on novel approaches to the development of anti-cocaine medications.A highly efficient cocaine-detoxifying enzyme obtained by computational design.Human butyrylcholinesterase-cocaine binding pathway and free energy profiles by molecular dynamics and potential of mean force simulations.Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine.Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis.Characterization of a high-activity mutant of human butyrylcholinesterase against (-)-cocaine.Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations.Reaction pathway and free energy profile for prechemical reaction step of human butyrylcholinesterase-catalyzed hydrolysis of (-)-cocaine by combined targeted molecular dynamics and potential of mean force simulations.Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.Plant-expressed cocaine hydrolase variants of butyrylcholinesterase exhibit altered allosteric effects of cholinesterase activity and increased inhibitor sensitivity Cocaine esterase-cocaine binding process and the free energy profiles by molecular dynamics and potential of mean force simulations.Reaction pathway and free energy profiles for butyrylcholinesterase-catalyzed hydrolysis of acetylthiocholine.Model of human butyrylcholinesterase tetramer by homology modeling and dynamics simulation.Catalytic activities of a cocaine hydrolase engineered from human butyrylcholinesterase against (+)- and (-)-cocaine.Reaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: unexpected common rate-determining step.Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants.Reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of acetylcholine.Active site gating and substrate specificity of butyrylcholinesterase and acetylcholinesterase: insights from molecular dynamics simulations.Substrate selectivity of high-activity mutants of human butyrylcholinesterase.Discovery of a butyrylcholinesterase-specific probe via a structure-based design strategy.

P2860

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P2860

Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.

http://www.wikidata.org/entity/Q40817713

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Computational design of a huma ...... e transition-state simulation.

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Angewandte Chemie International Edition

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Computational design of a huma ...... e transition-state simulation.

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P2093

Chang-Guo Zhan

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Daquan Gao

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Guangfu Yang

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Hoon Cho

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Hsin-Hsiung Tai

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Wenchao Yang

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Yongmei Pan

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P2860

Chemistry, design, and structure-activity relationship of cocaine antagonists

Metabolism of cocaine and heroin is catalyzed by the same human liver carboxylesterases

Predicted Michaelis-Menten complexes of cocaine-butyrylcholinesterase. Engineering effective butyrylcholinesterase mutants for cocaine detoxication.

Fluorescent cocaine probes: a tool for the selection and engineering of therapeutic antibodies.

First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine.

Catalytic mechanism and energy barriers for butyrylcholinesterase-catalyzed hydrolysis of cocaine

Neurobiology of butyrylcholinesterase.

Treating cocaine addiction with viruses

Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants.

Management of cocaine abuse and dependence.

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10.1002/ANIE.200503025

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4

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45

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16355430

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