Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants.
about
Most efficient cocaine hydrolase designed by virtual screening of transition statesRational Design, Preparation, and Characterization of a Therapeutic Enzyme Mutant with Improved Stability and Function for Cocaine DetoxificationComputational approaches for rational design of proteins with novel functionalitiesDesign 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 residuesStructure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction.Novel pharmacological approaches to treatment of drug overdose and addictionCombined cocaine hydrolase gene transfer and anti-cocaine vaccine synergistically block cocaine-induced locomotion.Design, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine.Modeling binding modes of alpha7 nicotinic acetylcholine receptor with ligands: the roles of Gln117 and other residues of the receptor in agonist binding.Thermostable variants of cocaine esterase for long-time protection against cocaine toxicityPreparation 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.Molecular mechanism of HIV-1 Tat interacting with human dopamine transporter.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 (-)-CocaineUnexpected 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 studyInterception of cocaine by enzyme or antibody delivered with viral gene transfer: a novel strategy for preventing relapse in recovering drug users.Free-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.Amino-acid mutations to extend the biological half-life of a therapeutically valuable mutant of human butyrylcholinesterase.Cocaine hydrolase gene therapy for cocaine abuseReaction 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.Characterization of a high-activity mutant of human butyrylcholinesterase against (-)-cocaine.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 simulationsKinetic characterization of a cocaine hydrolase engineered from mouse butyrylcholinesterase.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.Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesteraseModel of human butyrylcholinesterase tetramer by homology modeling and dynamics simulation.Catalytic activities of a cocaine hydrolase engineered from human butyrylcholinesterase against (+)- and (-)-cocaine.
P2860
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P2860
Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Free energy perturbation (FEP) ...... holinesterase and its mutants.
@en
Free energy perturbation
@nl
type
label
Free energy perturbation (FEP) ...... holinesterase and its mutants.
@en
Free energy perturbation
@nl
prefLabel
Free energy perturbation (FEP) ...... holinesterase and its mutants.
@en
Free energy perturbation
@nl
P2093
P2860
P356
P1476
Free energy perturbation (FEP) ...... holinesterase and its mutants.
@en
P2093
Chang-Guo Zhan
Daquan Gao
Wenchao Yang
Yongmei Pan
P2860
P304
13537-13543
P356
10.1021/JA073724K
P407
P577
2007-10-10T00:00:00Z