• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Noncovalent interactions between modified cytosine and guanine DNA base pair mimics investigated by terahertz spectroscopy and solid-state density functional theory
【24h】

Noncovalent interactions between modified cytosine and guanine DNA base pair mimics investigated by terahertz spectroscopy and solid-state density functional theory

机译：太赫兹光谱和固态密度泛函理论研究修饰的胞嘧啶和鸟嘌呤DNA碱基对模拟物之间的非共价相互作用

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

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. (Figure presented)
机译：修饰的胞嘧啶和鸟嘌呤核碱基以与天然DNA相似的氢键构型共结晶。使用太赫兹（THz）光谱和固态密度泛函理论（DFT）研究了结合这些碱基对在结晶固体中的非共价相互作用。虽然较强的氢键相互作用是晶态下总体分子取向的原因，但更弱的偶极子-偶极子和分散力决定了整体堆积排列。发现在DFT计算中包括色散相互作用对于准确模拟晶胞结构和THz振动谱是必要的。使用正确建模的分子间电势，计算了胞嘧啶和鸟嘌呤衍生物的晶格振动运动。在THz区域中，DNA碱基对模拟所表现出的模式的振动特性主要是旋转运动，它指示了在DNA分子的相似碱基对之间可能观察到的能量和振动的性质。 （图示）

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号