| 胸腺嘧啶二醇脱氧核苷单分子糖苷键断裂的理论研究 |
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| 引用本文： | 陈泽琴. 胸腺嘧啶二醇脱氧核苷单分子糖苷键断裂的理论研究[J]. 西华师范大学学报(哲学社会科学版), 2011, 0(2) |
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| 作者姓名： | 陈泽琴 |
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| 作者单位： | 西华师范大学化学化工学院; |
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| 摘 要： | 采用理论计算方法对c is-(5S,6R)胸腺嘧啶二醇脱氧核苷(dTg)单分子糖苷键断裂的热力学和动力学性质进行了研究.在气相中,所有稳定点的几何构型都采用B3LYP/6-31+G(d,p)方法进行全优化,并利用导电极化连续模型对气相优化构型进行单点计算确定水的溶剂效应,作者主要考虑了直接断裂和抽氢断裂两条路径.计算结果表明:两条反应机理均涉及较高的活化能,从而说明单分子分解并不能促进糖苷键的断裂,该研究为生物体内这一重要反应提供了更多有用的信息.
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| 关 键 词： | 胸腺嘧啶二醇脱氧核苷 糖苷键 B3LYP |
Computational Insight into the Unimolecular N-glycosidic Bond Cleavage in Thymidine Glycol |
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| CHEN Ze-qin. Computational Insight into the Unimolecular N-glycosidic Bond Cleavage in Thymidine Glycol[J]. Journal of China West Normal University:Natural Science Edition, 2011, 0(2) |
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| Authors: | CHEN Ze-qin |
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| Affiliation: | CHEN Ze-qin(College of Chemistry and chemical engineer,China West Normal University,Nanchong 637009,China) |
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| Abstract: | The thermodynamic and kinetic properties for the unimolecular N-glycosidic bond cleavage in cis-(5S,6R)-5,6-dihydroxy-5,6-dihydrodeoxythymidine(dTg) were studied by computational techniques.Optimized structures for all of the stationary points in the gas phase were investigated using the B3LYP/6-31+G(d,p) method.The solvent effect of water solution on the processes was assessed at the gas-phase geometry optimization by means of the conductor-like polarized continuum model.Two mechanisms were investigated,in... |
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| Keywords: | thymidine glycol glycosidic bond B3LYP |
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