Noncovalent interactions between modified cytosine and guanine DNA base pair mimics investigated by terahertz spectroscopy and solid-state density functional theory.
Noncovalent interactions between modified cytosine and guanine DNA base pair mimics investigated by terahertz spectroscopy and solid-state density functional theory.
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DOI：
10.1021/jp208883t
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发表时间：
2011-11
期刊：
影响因子：
--
通讯作者：
M. D. King;T. Korter
中科院分区：
文献类型：
--
作者：
M. D. King;T. Korter
修饰的胞嘧啶和鸟嘌呤核碱基以类似于在天然DNA中观察到的氢键构型共结晶。利用太赫兹（THz）光谱和固态密度泛函理论（DFT）研究了晶体固体中这些碱基对的非共价相互作用。虽然较强的氢键相互作用负责结晶状态下的一般分子取向，但较弱的偶极-偶极和分散力决定了整体堆积排列。在DFT计算中包含色散相互作用被发现是必要的，以准确地模拟的单胞结构和太赫兹振动光谱。利用适当的分子间势模型，计算了胞嘧啶和鸟嘌呤衍生物的晶格振动运动。DNA碱基对模拟物在THz区域中表现出的模式的振动特征主要是旋转运动，并且指示了DNA分子中相似碱基对之间可能观察到的振动的能量和性质。
Modified cytosine and guanine nucleobases cocrystallize in a hydrogen bonding configuration similar to that observed in native DNA. The noncovalent interactions binding these base pairs in the crystalline solid were investigated using terahertz (THz) spectroscopy and solid-state density functional theory (DFT). While stronger hydrogen bonding interactions are responsible for the general molecular orientations in the crystalline state, it is the weaker dipole-dipole and dispersion forces that determine the overall packing arrangement. The inclusion of dispersion interactions in the DFT calculations was found to be necessary to accurately simulate the unit cell structure and THz vibrational spectrum. Using properly modeled intermolecular potentials, the lattice vibrational motions of the cytosine and guanine derivatives were calculated. The vibrational characters of the modes exhibited by the DNA base pair mimic in the THz region were primarily rotational motions and are indicative of the energies and the nature of vibrations that would likely be observed between similar base pairs in DNA molecules.