| 血红素近轴侧基氢键的ABEEM/MM分子动力学模拟 |
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| 引用本文： | 杨忠志,崔宝秋.血红素近轴侧基氢键的ABEEM/MM分子动力学模拟[J].物理化学学报,2007,23(9):1332-1336. |
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| 作者姓名： | 杨忠志 崔宝秋 |
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| 作者单位： | College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; Department of Chemistry, Jinzhou Teacher College, Jinzhou 121000, Liaoning Province, P. R. China |
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| 摘 要： | 应用ABEEM/MM浮动电荷力场对鲸鱼肌红蛋白及突变体进行了分子动力学模拟. 结果表明, 血红素近轴侧基不存在稳定的双氢键, 该氢键对轴配体咪唑的取向不起决定性作用, 而咪唑的取向与键联的组氨酸有密切联系. 同时表明, 血红素轴配体的柔性与其邻近的氨基酸和咪唑体积有关.
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| 关 键 词： | ABEEM/MM力场 动力学模拟 血红素 咪唑基 氢键 |
| 收稿时间： | 2007-04-24 |
| 修稿时间： | 2007-04-24 |
Dynamic Simulations of the Hydrogen-bondings on the Proximal Side of the Heme in Terms of ABEEM/MM Method |
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| YANG Zhong-Zhi,CUI Bao-Qiu.Dynamic Simulations of the Hydrogen-bondings on the Proximal Side of the Heme in Terms of ABEEM/MM Method[J].Acta Physico-Chimica Sinica,2007,23(9):1332-1336. |
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| Authors: | YANG Zhong-Zhi CUI Bao-Qiu |
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| Institution: | College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; Department of Chemistry, Jinzhou Teacher College, Jinzhou 121000, Liaoning Province, P. R. China |
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| Abstract: | The structures of sperm whale myoglobin(Mb)and mutants were investigated in terms of the ABEEM/MM method.The molecular dynamic simulations showed that the bifurcated hydrogen-bondings in the proximal side of the heine in Mb were not stable.These simulations indicated that hydrogen-bondings could not determine the overall orientation of imidazole,which could be related to the histidine residue.The amide acids and the bulk of the imidazole can have effects on the flexibility of proximal ligands. |
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| Keywords: | ABEEM/MM method Dynamic simulation Heme Ligated imidazole Hydrogen-bonding |
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