EXCERPT OF DISSERTATION Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer's disease (Received 2 April 2008) Xu YC, Jiang HL. Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer's disease.Journal of the Graduate School of the Chinese Academy of Sciences, 2009, 26(2):280~287
Received date: 2008-04-02
Online published: 2009-03-15
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.
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
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]. 中国科学院大学学报, 2009 , 26(2) : 280 -287 . DOI: 10.7523/j.issn.2095-6134.2009.2.019
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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