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

作者信息

Gao Daquan, Cho Hoon, Yang Wenchao, Pan Yongmei, Yang Guangfu, Tai Hsin-Hsiung, Zhan Chang-Guo

机构信息

Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 725 Rose Street, Lexington, KY 40536, USA.

出版信息

Angew Chem Int Ed Engl. 2006 Jan 16;45(4):653-7. doi: 10.1002/anie.200503025.

DOI:10.1002/anie.200503025
PMID:16355430
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2878656/
Abstract
摘要

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Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.基于过渡态模拟的用于加速可卡因水解的人丁酰胆碱酯酶突变体的计算设计。
Angew Chem Int Ed Engl. 2006 Jan 16;45(4):653-7. doi: 10.1002/anie.200503025.
2
Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants.关于人丁酰胆碱酯酶及其突变体催化可卡因水解过渡态的自由能微扰（FEP）模拟。
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本文引用的文献

1
Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases.模拟氧阴离子空穴对人胆碱酯酶催化酯水解的影响。
J Phys Chem B. 2005 Dec 8;109(48):23070-6. doi: 10.1021/jp053736x.
2
Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants.可卡因与人丁酰胆碱酯酶及其突变体结合的分子动力学模拟
J Phys Chem B. 2005 Mar 17;109(10):4776-82. doi: 10.1021/jp0447136.
3
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine.质子化可卡因分子间和分子内催化的第一性原理研究。
J Comput Chem. 2005 Jul 30;26(10):980-6. doi: 10.1002/jcc.20241.
4
Fluorescent cocaine probes: a tool for the selection and engineering of therapeutic antibodies.荧光可卡因探针：一种用于治疗性抗体筛选和工程改造的工具。
J Am Chem Soc. 2005 Mar 2;127(8):2477-84. doi: 10.1021/ja043935e.
5
Addiction as a computational process gone awry.成瘾是一个出了差错的计算过程。
Science. 2004 Dec 10;306(5703):1944-7. doi: 10.1126/science.1102384.
6
Gene transfer of cocaine hydrolase suppresses cardiovascular responses to cocaine in rats.可卡因水解酶的基因转移可抑制大鼠对可卡因的心血管反应。
Mol Pharmacol. 2005 Jan;67(1):204-11. doi: 10.1124/mol.104.006924. Epub 2004 Oct 1.
7
Treating cocaine addiction with viruses.用病毒治疗可卡因成瘾。
Proc Natl Acad Sci U S A. 2004 Jul 13;101(28):10416-21. doi: 10.1073/pnas.0403795101. Epub 2004 Jun 28.
8
Three-dimensional quantitative structure-activity relationship modeling of cocaine binding by a novel human monoclonal antibody.一种新型人源单克隆抗体与可卡因结合的三维定量构效关系建模
J Med Chem. 2004 Jan 1;47(1):133-42. doi: 10.1021/jm030351z.
9
Fundamental reaction mechanism for cocaine hydrolysis in human butyrylcholinesterase.可卡因在人丁酰胆碱酯酶中水解的基本反应机制。
J Am Chem Soc. 2003 Mar 5;125(9):2462-74. doi: 10.1021/ja020850+.
10
Neurobiology of butyrylcholinesterase.丁酰胆碱酯酶的神经生物学
Nat Rev Neurosci. 2003 Feb;4(2):131-8. doi: 10.1038/nrn1035.