| 老年痴呆相关蛋白靶标结构与功能关系的分子动力学模拟 |
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| 引用本文： | 许叶春,蒋华良.老年痴呆相关蛋白靶标结构与功能关系的分子动力学模拟[J].中国科学院研究生院学报,2009,26(2). |
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| 作者姓名： | 许叶春 蒋华良 |
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| 作者单位： | 中国科学院上海药物研究所药物发现与设计中心,上海,201203 |
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| 摘 要： | 主要运用常规和拉伸分子动力学模拟方法,研究β-淀粉样多肽的构象变化过程、乙酰胆碱酯酶和其抑制剂石杉碱甲的结合与解离过程,以及烟碱乙酰胆碱受体的离子门控构象变化过程,从而为老年痴呆症的病变机理,阐述和设计发现新的抗老年痴呆药物提供线索.
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| 关 键 词： | 老年痴呆症 分子动力学模拟 β-淀粉样多肽 乙酰胆碱酯酶/石杉碱甲 烟碱乙酰胆碱受体 β-amyloid peptide |
Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer's disease |
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| XU Ye-Chun,JIANG Hua-Liang.Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer's disease[J].Journal of the Graduate School of the Chinese Academy of Sciences,2009,26(2). |
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| Authors: | XU Ye-Chun JIANG Hua-Liang |
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| Abstract: | In the present thesis, the conformational changes of β-amyloid peptide, the dynamic binding and unbinding processes of huperzine A to acetylcholinesterase, and the conformational movement associated with the open or close gating mechanism of nicotinic acetylcholine receptor have been investigated using conventional and/or steered molecular dynamics simulations, gaining new and useful insights for the pathogenetic mechanism of Alzheimer' s disease (AD), and providing new clues for discovering new anti-AD drugs. |
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| Keywords: | Alzheimer's disease molecular dynamics simulation acetylcholinesterase/huperzine A nicotinic acetylcholine receptor |
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