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DFT和ABEEM方法研究HIV-1 PR活化位点的化学性质

Characteristics of the Active Site of the HIV-1 PR in Terms of DFT and ABEEM
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摘要 应用密度泛函理论计算并研究了HIV-1 PR活化位点的硬度、软度、化学势和电负性,分析了酶-水络合物、酶-抑制剂络合物及酶-抑制剂-水络合物的性质.在密度泛函方法研究的基础上,应用原子-键电负性均衡方法(ABEEM)计算研究了活化位点的电荷分布和Fukui函数值,分析了活化位点的化学性质,本研究也支持HIV-1PR的水解反应应有水分子的参与. Hardness, softness, chemical potential and electronegativity on the active site of the HIV-1 PRare calculated by the DFT theory. The properties of the enzyme-water complex, enzyme-inhibitor complex and enzyme-inhibitor-water complex are analyzed. Based on this, charge distribution and Fukui functionare calculated in terms of ABEEM. Characteristics of the active site is analyzed in detail. Our researchshows that the water should be involved in the HIV-1 PR hydrolysis reaction.
作者 丁艳丽 杨忠志
机构地区 沈阳化工大学数理系 辽宁师范大学化学化工学院
出处 《北京工业大学学报》 EI CAS CSCD 北大核心 2012年第3期450-455,共6页 Journal of Beijing University of Technology
基金 国家自然科学基金资助项目(20633050)
关键词 DFT理论 原子-键电负性均衡方法 HIV-1 PR 活化位点 化学性质 DFT ABEEM HIV-1 PR active site chemical properties
分类号 O641.12 [理学—物理化学]
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参考文献14

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北京工业大学学报
2012年 第3期

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