Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase.
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Rational Design, Preparation, and Characterization of a Therapeutic Enzyme Mutant with Improved Stability and Function for Cocaine DetoxificationButyrylcholinesterase for protection from organophosphorus poisons: catalytic complexities and hysteretic behaviorModeling of pharmacokinetics of cocaine in human reveals the feasibility for development of enzyme therapies for drugs of abuseDesign of high-activity mutants of human butyrylcholinesterase against (-)-cocaine: structural and energetic factors affecting the catalytic efficiency.Design, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine.OptZyme: computational enzyme redesign using transition state analoguesPreparation and in vivo characterization of a cocaine hydrolase engineered from human butyrylcholinesterase for metabolizing cocaine.Enzyme-therapy approaches for the treatment of drug overdose and addiction.Kinetic characterization of human butyrylcholinesterase mutants for the hydrolysis of cocaethylene.Kinetic characterization of high-activity mutants of human butyrylcholinesterase for the cocaine metabolite norcocaine.Uricases as therapeutic agents to treat refractory gout: Current states and future directions.Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-CocaineOrigins of stereoselectivity in evolved ketoreductases.Unexpected Reaction Pathway for butyrylcholinesterase-catalyzed inactivation of "hunger hormone" ghrelin.Energy Landscape Topography Reveals the Underlying Link Between Binding Specificity and Activity of EnzymesAccurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental studyRecent progress in protein drug design and discovery with a focus on novel approaches to the development of anti-cocaine medications.Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approachesCatalytic effects of mutations of distant protein residues in human DNA polymerase β: theory and experiment.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.Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine.Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis.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.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.Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations.Metabolic Enzymes of Cocaine Metabolite Benzoylecgonine.Reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of acetylcholine.Substrate selectivity of high-activity mutants of human butyrylcholinesterase.The Iterative Protein Redesign and Optimization (IPRO) suite of programs.Potential anti-obesity effects of a long-acting cocaine hydrolase.
P2860
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P2860
Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase.
description
article científic
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article scientifique
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articolo scientifico
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artigo científico
@pt
bilimsel makale
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scientific article published on March 2009
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@en
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@nl
type
label
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@en
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@nl
prefLabel
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@en
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@nl
P2093
P2860
P1433
P1476
Free-energy perturbation simul ...... sign of butyrylcholinesterase.
@en
P2093
Chang-Guo Zhan
Fang Zheng
Hsin-Hsiung Tai
Wenchao Yang
Yongmei Pan
P2860
P304
P356
10.1016/J.BPJ.2008.11.051
P407
P577
2009-03-01T00:00:00Z