| 蛋白质中硫与醚氧之间相互作用本质的量子化学研究 |
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| 引用本文： | 王树栋,王一波.蛋白质中硫与醚氧之间相互作用本质的量子化学研究[J].贵州科学,2011,29(5):1-4. |
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| 作者姓名： | 王树栋 王一波 |
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| 作者单位： | 贵州省高性能计算化学重点实验室贵州大学化学系,贵阳,550025 |
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| 基金项目： | 基金项目:国家自然科学基金项目 |
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| 摘 要： | 利用晶体结构数据库中S…O相互作用结构数据，本文选取甲醚与二甲基二硫复合物作为模型，在二级MФller-Plesset微扰理论MP2／aug—cc—pVTZ水平研究含硫蛋白结构中的硫与醚氧的相互作用本质。LMOEDA能量分解分析揭示，静电能、色散能和极化能都是体系稳定的重要因素。最后选取合适的模型扣除了氢键的贡献，发现...
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| 关 键 词： | S…O相互作用 氢键 能量分解分析 |
Quantum Chemistry Study on the Nature of the Interaction between Sulfur and Ether Oxygen in Protein |
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| WANG Shu-dong,WANG Yi-bo.Quantum Chemistry Study on the Nature of the Interaction between Sulfur and Ether Oxygen in Protein[J].Guizhou Science,2011,29(5):1-4. |
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| Authors: | WANG Shu-dong WANG Yi-bo |
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| Institution: | (Key Laboratory of Guizhou High Performance Computational Chemistry,Department of Chemistry,Guizhou University,Guiyang Guizhou 550025,China) |
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| Abstract: | According to the information of S…O interaction from crystal structural database, we choose methyl ether and dimethyl disulfide complex as model to investigate the nature of the interaction between sulfur and ether oxygen in protein at the second-order MФller-Plesset perturbation theory level MP2/aug-cc-pVTZ. The LMOEDA energy decomposition results reveal that all of the electrostatic energies, dispersion energies and polarization energies are important to stabilize complexes. In the end, other models are selected to exclude the influence of hydrogen bond, the results reveal that the independent binding energies of sulfur and ether oxygen is between -2.42 and -8. 22 kJ · mol-1. |
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| Keywords: | S…O interaction hydrogen bond energy decomposition analysis |
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