| 还原型牛红细胞Cu(I)Zn-SOD的量化计算 |
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| 引用本文： | 赵茹,刘小兰,刘晓红,孙云,缪方明. 还原型牛红细胞Cu(I)Zn-SOD的量化计算[J]. 计算机与应用化学, 2002, 0(3) |
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| 作者姓名： | 赵茹 刘小兰 刘晓红 孙云 缪方明 |
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| 作者单位： | 海军后勤学院军港战勤系，天津师范大学化学与生命科学学院，天津师范大学化学与生命科学学院，天津师范大学化学与生命科学学院，天津师范大学化学与生命科学学院 天津 300054，天津 300074，天津 300074，天津 300074，天津 300074 |
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| 基金项目： | 天津市教委重点学科资助项目(No.29836140) |
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| 摘 要： | 运用G94W量子化学程序,在B3YIP/Lan12dz基组的水平上,对于还原型牛红细胞中CU(I)Zn-SOD活性中心进行了从头计算。研究了分子轨道能量,电荷分布,前线轨道的贡献。结果表明:前沿分子轨道能量均为负值,其电子光谱稳定,与金属配位的咪唑环电荷表现正负交替现象。在前线轨道贡献上Cu(I)的占有轨道贡献大,空轨道的贡献小,不易于接受O_O~-自由基的不成对电子。
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| 关 键 词： | 量化计算 还原型牛红细胞SOD 高斯94 分子轨道 |
Quantum Calculation of Reduced Bovine Erythrocye Cu (I) Zn-SOD |
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| ZHAO Ru,LIU Xiao-Ian,LIU Xiao-hong,SUN Yun,MIAN Fang-ming. Quantum Calculation of Reduced Bovine Erythrocye Cu (I) Zn-SOD[J]. Computers and Applied Chemistry, 2002, 0(3) |
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| Authors: | ZHAO Ru LIU Xiao-Ian LIU Xiao-hong SUN Yun MIAN Fang-ming |
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| Abstract: | Take active site of Cu (I)Zn-SOD extracted from bovine Erythrocye as model, abinitio calculation has performed using Gaussian 94 with B3YLP/LANL2DZ basis sets. Their frontier orbital energies, the total atomic charges and the composition of HOMO have been investigated. The results indicated that their electronic spectra should be steady because of negative orbital energies . The charges of atoms in each imidazol coordinated to metals showed positive and negative alternately, the composition of Cu (I)atom in HOMO is high, but low in LUMO, so Cu (I) atom didn' t contributed to accepting the unpaired electron of O2- . |
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| Keywords: | quantum chemistry calculation reduced bovine erythrocye Cu (I) Zn-SOD Guassian 94 molecular orbital |
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