(Q42117589)

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Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants

scientific article published on 10 October 2007

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scholarly article

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Europe PubMed Central

PMC publication ID

16 October 2017

Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants (English)

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

author name string

Yongmei Pan

1

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

Daquan Gao

2

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

Wenchao Yang

3

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

Hoon Cho

4

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

Chang-Guo Zhan

5

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

language of work or name

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publication date

10 October 2007

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Europe PubMed Central

PMC publication ID

16 October 2017

Journal of the American Chemical Society

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Europe PubMed Central

PMC publication ID

16 October 2017

129

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Europe PubMed Central

PMC publication ID

16 October 2017

44

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

13537-13543

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

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

1 reference

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29 May 2018

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

1 reference

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29 May 2018

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

1 reference

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29 May 2018

Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase

1 reference

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29 May 2018

Computational redesign of human butyrylcholinesterase for anticocaine medication

1 reference

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Bacteriophage-mediated protein delivery into the central nervous system and its application in immunopharmacotherapy

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

1 reference

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Agents in development for the management of cocaine abuse

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Treating cocaine addiction with viruses

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Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products

1 reference

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Fundamental reaction mechanism for cocaine hydrolysis in human butyrylcholinesterase

1 reference

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Anticocaine catalytic antibodies

1 reference

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A second-generation vaccine protects against the psychoactive effects of cocaine

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Enhancing cocaine metabolism with butyrylcholinesterase as a treatment strategy

1 reference

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

1 reference

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29 May 2018

Management of cocaine abuse and dependence

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Suppression of psychoactive effects of cocaine by active immunization

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Free energy via molecular simulation: applications to chemical and biomolecular systems

1 reference

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Activities of the enantiomers of cocaine and some related compounds as substrates and inhibitors of plasma butyrylcholinesterase

1 reference

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The Protein Data Bank: a computer-based archival file for macromolecular structures

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Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases

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Addiction as a computational process gone awry

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Structural stability of wild type and mutated alpha-keratin fragments: molecular dynamics and free energy calculations

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Structural and energetic analyses of the effects of the K103N mutation of HIV-1 reverse transcriptase on efavirenz analogues

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Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

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Three-dimensional quantitative structure-activity relationship modeling of cocaine binding by a novel human monoclonal antibody

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Peripheral cocaine-blocking agents: new medications for cocaine dependence. An introduction to immunological and enzymatic approaches to treating cocaine dependence reported by Fox, Gorelick and Cohen in the immediately succeeding articles (see page

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A single amino acid substitution, Gly117His, confers phosphotriesterase (organophosphorus acid anhydride hydrolase) activity on human butyrylcholinesterase.

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17 August 2018

Identifiers

10.1021/JA073724K

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

16 October 2017

ResearchGate publication ID

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