| P450血红素与CO、NO 和O2结合性质的密度泛涵研究 |
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| 引用本文： | 孙孝敏,王涣杰,冯大诚.P450血红素与CO、NO 和O2结合性质的密度泛涵研究[J].化学物理学报,2007,20(5):552-556. |
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| 作者姓名： | 孙孝敏 王涣杰 冯大诚 |
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| 作者单位： | 山东大学环境研究院，济南250100,山东大学理论化学研究所，济南250100,山东大学理论化学研究所，济南250100 |
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| 基金项目： | the National Natural
Science Foundation of China (No.20373034), the China Postdoctoral Science Foundation (No.20060400991),
and the Shandong Province Postdoctoral Science Foundation of (No.200601007) |
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| 摘 要： | 用两种模型在B3LYP/6-31G(d)水平上研究了双原子分子CO、NO和O2 (通称XO) 与P450血红素的结合性质. 在模型M2中考虑了双原子分子XO附近的丝氨酸残基对其的影响. 结果表明血红素附近的丝氨酸使得XO与血红素的结合更加牢固. 频率分析表明，当XO与血红素结合后X{O伸缩振动频率降低.同时讨论了复合物的HOMO和LUMO轨道的组成.
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| 关 键 词： | P450血红素，反应机理，密度泛涵理论 |
| 收稿时间： | 1/3/2006 12:00:00 AM |
| 修稿时间： | 2007/4/16 0:00:00 |
Binding Properties of CO, NO, and O2 to P450 Heme: a Density Functional Study |
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| Xiao-min Sun,Huan-jie Wang and Da-cheng Feng.Binding Properties of CO, NO, and O2 to P450 Heme: a Density Functional Study[J].Chinese Journal of Chemical Physics,2007,20(5):552-556. |
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| Authors: | Xiao-min Sun Huan-jie Wang and Da-cheng Feng |
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| Institution: | Environment Research Institute, Shandong University, Ji'nan 250100, China,Institute of Theoretical Chemistry, Shandong University, Ji'nan, 250100, China,Institute of Theoretical Chemistry, Shandong University, Ji'nan, 250100, China |
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| Abstract: | The structural and binding properties of diatomic molecules CO, NO and O2 to P450 heme were investigated
in two different models (labeled as M1 and M2) using density functional method at the B3LYP/6-31G(d)
level. The e?ects of the serine residue near diatomic molecules XO were considered in the model M2. The
results show that the serine residue near the heme enforced the binding of XO to heme. Frequency analysis
indicates that the stretching vibrational frequency decreased as CO, NO, and O2 complex with heme. |
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| Keywords: | P450 heme Reaction mechanism Density function theory |
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