Catalytic mechanism and energy barriers for butyrylcholinesterase-catalyzed hydrolysis of cocaine
about
Most efficient cocaine hydrolase designed by virtual screening of transition statesModeling 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.Structure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction.Rational design of an enzyme mutant for anti-cocaine therapeuticsFirst-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution.Novel pharmacological approaches to treatment of drug overdose and addictionDesign, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine.Enzyme-therapy approaches for the treatment of drug overdose and addiction.How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation.Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-CocaineFree-energy perturbation simulation on transition states and redesign of butyrylcholinesterase.Structural reorganization and preorganization in enzyme active sites: comparisons of experimental and theoretically ideal active site geometries in the multistep serine esterase reaction cycle.Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esteraseRecent 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.Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.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.Molecular design and synthesis of novel peptides from amphibians skin acting as inhibitors of cholinesterase enzymes.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 simulationsModeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.Reaction pathway and free energy profiles for butyrylcholinesterase-catalyzed hydrolysis of acetylthiocholine.Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesteraseModel of human butyrylcholinesterase tetramer by homology modeling and dynamics simulation.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.Substrate selectivity of high-activity mutants of human butyrylcholinesterase.
P2860
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P2860
Catalytic mechanism and energy barriers for butyrylcholinesterase-catalyzed hydrolysis of cocaine
description
2005 nî lūn-bûn
@nan
2005 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@ast
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@en
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@nl
type
label
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@ast
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@en
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@nl
prefLabel
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@ast
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@en
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@nl
P2860
P1433
P1476
Catalytic mechanism and energy ...... atalyzed hydrolysis of cocaine
@en
P2093
Chang-Guo Zhan
Daquan Gao
P2860
P304
P356
10.1529/BIOPHYSJ.105.070276
P407
P577
2005-12-01T00:00:00Z