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Binding Properties of CO, NO, and O2 to P450 Heme: a Density Functional Study
Xiao-min Sun,Huan-jie Wang,Da-cheng Feng*
Author NameAffiliationE-mail
Xiao-min Sun Environment Research Institute, Shandong University, Ji'nan 250100, China  
Huan-jie Wang Institute of Theoretical Chemistry, Shandong University, Ji'nan, 250100, China  
Da-cheng Feng* Institute of Theoretical Chemistry, Shandong University, Ji'nan, 250100, China fdc@sdu.edu.cn 
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.
Key words:  P450 heme, Reaction mechanism, Density function theory
FundProject: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)
P450血红素与CO、NO 和O2结合性质的密度泛涵研究
孙孝敏,王涣杰,冯大诚*
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.
关键词:  P450血红素,反应机理,密度泛涵理论
DOI:10.1088/1674-0068/20/05/552-556
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