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首页> 外文期刊>Chemical papers >How the stability, reactivity and optical response of the protonated base pairs differ with other biologically important adenine–thymine pairs: a DFT and TD?DFT approach
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How the stability, reactivity and optical response of the protonated base pairs differ with other biologically important adenine–thymine pairs: a DFT and TD?DFT approach

机译：如何稳定、反应性和光学反应的质子化了的碱基对不同与其他生物学上重要的adenine-thymine双:aDFT和TD吗?

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The chemical behaviour of six biologically important Adenine (A)–Thymine (T) base pairs formed as a result of the interaction between Watson–Crick(WC) type Adenine, Thymine, rare Adenine (A*) and rare Thymine (T*) bases have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT). The geometrical optimization and other relevant properties have been calculated by employing the hybrid functional CAM-B3LYP and M06-2X with 6-311++G(d,p) basis set for the reliable treatment of dispersion interaction in the gas phase. The energetic parameters show that the A*T* base pair has the highest binding energy. The characteristic Raman modes due to stretching vibrations show significant change for conformational and structural alteration. The absorption spectra of all AT conformers belong to the UV region and the excitations are due to π → π* and π → ryd* transitions. A distinct absorption peak has been observed for the protonated base pairs at a relatively higher wavelength. Natural transition orbital and molecular orbital analysis define charge transfer states associated with the electronic transitions. The lowest ionization potential, positive electron affinity and least value of hardness of the A*T* compared to the other AT base pairs suggest more reactivity of A*T* base pair than the others in chemical and biological reactions. Naturally, these structural rearrangements affect various biological and chemical processes, therefore, this study may be helpful to find out the best fit between the structurally flexible ligand and receptor and how the interaction will affect the chemistry of these important molecules.
机译：六个生物的化学行为重要的腺嘌呤(A)胸腺嘧啶(T)碱基对由于之间的相互作用形成的沃森克里克(WC)类型腺嘌呤、胸腺嘧啶,罕见腺嘌呤(A *)和罕见的胸腺嘧啶(T *)基地使用密度泛函理论研究DFT (DFT)和时间(TD-DFT)。几何优化和其他有关计算采用了属性混合功能CAM-B3LYP和M06-2X6 - 311 + + G (d, p)基组的可靠治疗色散相互作用的气体阶段。* T *碱基对有最高的结合能。由于拉伸特征拉曼模式振动表现出明显的变化构象和结构改变。在矫形器属于吸收光谱的是由于紫外线区域和激发态π→π*和π→ryd *转换。吸收峰已被观察到的质子化了的碱基对相对较高波长。分子轨道分析定义电荷转移州与电子有关转换。积极的电子亲和能,最小值硬度的* T *相对于另一个碱基对建议* T *基的反应性比其他人对化学和生物反应。各种生物和重组的影响化学过程,因此,本研究有助于找出之间的最佳匹配结构灵活的配体和受体以及如何的相互作用会影响的化学物质这些重要的分子。

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