Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.
about
Long-acting cocaine hydrolase for addiction therapyACFIS: a web server for fragment-based drug discoveryBeyond new chemical entities: advancing drug development based on functional versatility of antibodiesSubnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residuesComputational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitorsCombined 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.Molecular basis for the dissociation dynamics of protein A-immunoglobulin G1 complex.Modeling binding modes of alpha7 nicotinic acetylcholine receptor with ligands: the roles of Gln117 and other residues of the receptor in agonist binding.Computational and experimental insights into the mechanism of substrate recognition and feedback inhibition of protoporphyrinogen oxidase.Preparation 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.Fundamental reaction pathway and free energy profile for hydrolysis of intracellular second messenger adenosine 3',5'-cyclic monophosphate (cAMP) catalyzed by phosphodiesterase-4.Catalytic bioscavengers against toxic esters, an alternative approach for prophylaxis and treatments of poisonings.Uricases as therapeutic agents to treat refractory gout: Current states and future directions.Anti-cocaine antibody and butyrylcholinesterase-derived cocaine hydrolase exert cooperative effects on cocaine pharmacokinetics and cocaine-induced locomotor activity in mice.Interception of cocaine by enzyme or antibody delivered with viral gene transfer: a novel strategy for preventing relapse in recovering drug users.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.Desialylation of dying cells with catalytically active antibodies possessing sialidase activity facilitate their clearance by human macrophages.Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations.Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine.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 simulationsMicroscopic binding of M5 muscarinic acetylcholine receptor with antagonists by homology modeling, molecular docking, and molecular dynamics simulationCharacterization of the structures of phosphodiesterase 10 binding with adenosine 3',5'-monophosphate and guanosine 3',5'-monophosphate by hybrid quantum mechanical/molecular mechanical calculations.Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesteraseCatalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity.Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations.Model of human butyrylcholinesterase tetramer by homology modeling and dynamics simulation.Catalytic activities of a cocaine hydrolase engineered from human butyrylcholinesterase against (+)- and (-)-cocaine.Metabolic Enzymes of Cocaine Metabolite Benzoylecgonine.Molecular basis of the selectivity of the immunoproteasome catalytic subunit LMP2-specific inhibitor revealed by molecular modeling and dynamics simulations.Substrate selectivity of high-activity mutants of human butyrylcholinesterase.Comparative kinetics of Qi site inhibitors of cytochrome bc1 complex: picomolar antimycin and micromolar cyazofamid.Trypsin-Ligand binding affinities calculated using an effective interaction entropy method under polarized force field.
P2860
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P2860
Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh
2008年學術文章
@zh-hant
name
Modeling the catalysis of anti ...... ways and free energy barriers.
@en
type
label
Modeling the catalysis of anti ...... ways and free energy barriers.
@en
prefLabel
Modeling the catalysis of anti ...... ways and free energy barriers.
@en
P2093
P2860
P356
P1476
Modeling the catalysis of anti ...... ways and free energy barriers.
@en
P2093
Chang-Guo Zhan
Daquan Gao
Yongmei Pan
P2860
P304
P356
10.1021/JA077972S
P407
P577
2008-03-15T00:00:00Z