量子化学研究水与DNA四种碱基相互作用的规律

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摘要在Hartree-Fock/6-31G*水平对Adenine-water、Thymine-water、Cytosine-water和Guanine-water四种氢键复合物的可能构型进行优化;然后,在B3LYP/6-31++G(d,p)水平对其稳定构型进行单点能量计算。根据计算结果,分析了Adenine-water、Thymine-water、Cytosine-water和Guanine-water可能复合物的构型特征;基于四种复合物的能量,还讨论了可能复合物的稳定性并找到水与四种碱基相互作用的一些规律。

作者谈勇王一波

机构地区广州市水质监测中心广州市城市排水监测站贵州大学化学系

出处《淮南师范学院学报》 2009年第3期18-20,共3页 Journal of Huainan Normal University

关键词分子间相互作用氢键结合能 DFT Hartree—Fock

分类号 O641 [理学—物理化学]

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淮南师范学院学报

2009年第3期

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量子化学研究水与DNA四种碱基相互作用的规律

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