| 丝组二肽对DNA切割作用的QM-MM研究 |
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| 引用本文： | 钟儒刚,赵丽娇,赵玉芬.丝组二肽对DNA切割作用的QM-MM研究[J].化学学报,2004,62(24):2444-2446. |
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| 作者姓名： | 钟儒刚 赵丽娇 赵玉芬 |
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| 作者单位： | 清华大学生命科学与工程研究院化学系,教育部生命有机磷化学重点实验室,北京,100084;北京工业大学生命科学与生物工程学院,北京,100022;北京工业大学生命科学与生物工程学院,北京,100022;清华大学生命科学与工程研究院化学系,教育部生命有机磷化学重点实验室,北京,100084 |
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| 基金项目： | 国家自然科学基金 (No.2 0 1 750 2 6)资助项目 |
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| 摘 要： | 运用QM-MM方法对丝组二肽切割DNA作用的机理进行了研究．通过计算得到了丝组二肽与DNA形成多氢键作用的有效分子识别模型及相关分子结构参数，从理论上解释了丝组二肽与DNA通过形成五配位磷中间体而使磷酸二酯键发生水解，从而使得DNA被切断的作用机理。
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| 关 键 词： | 丝组二肽 DNA 切割作用机理 QM-MM 五配位磷 |
A QM-MM Study on DNA Cleavage by Seryl-Histidine Dipeptide |
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| ZHONG,Ru-Gang,a,b ZHAO,Li-Jiao b ZHAO,Yu-Fen a.A QM-MM Study on DNA Cleavage by Seryl-Histidine Dipeptide[J].Acta Chimica Sinica,2004,62(24):2444-2446. |
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| Authors: | ZHONG Ru-Gang a b ZHAO Li-Jiao b ZHAO Yu-Fen a |
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| Abstract: | A QM-MM calculation was carried out to study the mechanism of DNA cleavage by the dipeptide seryl-histidine (SH). The effective molecular recognition between SH and DNA through multi-hydrogen-bonds was obtained, as well as the corresponding structural parameters. The results could be used to explain the mechanism of DNA cleavage by SH, which supposed that the formation of penta-coordinate phosphorus intermediate caused the phosphodiester bond hydrolysis. |
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| Keywords: | seryl-histidine dipeptide DNA cleavage mechanism QM-MM penta-coordinate phosphorus |
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