| 胆碱酯酶催化反应的量子化学研究——残基作用对乙酰胆碱构象及其水解反应的影响 |
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| 引用本文： | 王亚军,刘则,苏忠民,李雪梅,蔡一枚.胆碱酯酶催化反应的量子化学研究——残基作用对乙酰胆碱构象及其水解反应的影响[J].东北师大学报(自然科学版),1997(1). |
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| 作者姓名： | 王亚军 刘则 苏忠民 李雪梅 蔡一枚 |
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| 作者单位： | 东北师范大学化学系，东北师范大学计算机系 |
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| 摘 要： | 采用量子化学ＳＣＦＬＣＡＯ－ＭＯＭＮＤＯ和ＣＮＤＯ／２方法，考查了胆碱酯酶活性基团的存在对底物乙酰胆碱的构象稳定性的影响．同时分析了活性基团作用下乙酰胆碱的水解部位化学键强度、净电荷分布等的相对变化规律，探讨了活性构象和稳定构象的联系
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| 关 键 词： | 胆碱酯酶 底物 构象 量子化学 |
Quantum Chemistry Study of Cholinesterase: The Influence of Residues on the Conformation of Acetylcholine and Hydrolysis Reaction |
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| Wang Yajun,Liu Zhe,Su Zhongmin.Quantum Chemistry Study of Cholinesterase: The Influence of Residues on the Conformation of Acetylcholine and Hydrolysis Reaction[J].Journal of Northeast Normal University (Natural Science Edition),1997(1). |
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| Authors: | Wang Yajun Liu Zhe Su Zhongmin |
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| Abstract: | In this paper,the influence of residues on the conformation of acetylcholine and its hydrolysis reaction is studied by quantum chemistry SCF LCAO-MO MNDO and CNDO/2 methods. The regularities of the change of net charge and bond strength of hydrolysis sites of acetylcholine under existing of active group the relationship of active conformation and stable conformation are analysized. |
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| Keywords: | cholinesterase residue conformation quantum chemistry |
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