基于密度泛函理论研究Watson–Crick碱基对中的氢键特征(英文)

Hydrogen bonds in watson–crick base pairs: a density functional theory (DFT) study

基于密度泛函理论(DFT)研究腺嘌呤、胸腺嘧啶、鸟嘌呤、胞嘧啶以及腺嘌呤胸腺嘧啶碱基对、鸟嘌呤胞嘧啶碱基对。在DFT-B3LYP/6-31G**水平上利用自然键轨道理论分析研究结果显示,互补碱基对的结构和电子特征有利于氢键的形成。本文中讨论几何结构、电子结构、分子轨道和能量对于氢键形成的影响。此研究结果将有助于更好的理解AT和GC碱基对中氢键与它们的结构特性之间的关系。

Density Functional Theory （DPF） calculations performed on adenine, thymine, guanine, cytosine bases and adenine- thymine, guanine- cytosine base pairs are reported. Results at the DFI＂- B3LYP/6 -31G ＊ ＊ level and natural bond orbital analysis show that the structurally and electronically complementary DNA bases are in favor of the formation of hydrogen bonds. The effects of the formation of hydrogen bonds on the geometry structures, elec- tronic structures, molecular orhitals and energies are discussed. These results will be helpful to understand the rela- tionship between hydrogen bonds in AT and GC base pairs and their structure and properties.