The conformational flexibility of nucleic acid bases paired in gas phase: a Car-Parrinello molecular dynamics study.
The conformational flexibility of nucleic acid bases paired in gas phase: a Car-Parrinello molecular dynamics study.
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DOI：
10.1063/1.4720352
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发表时间：
2012-05
期刊：
影响因子：
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通讯作者：
Shiyan Xiao;Haojun Liang
中科院分区：
文献类型：
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作者：
Shiyan Xiao;Haojun Liang
采用Car-Parrinello分子动力学方法研究了嘧啶环和咪唑环在成对碱基中的柔性。基于碱基的分子结构和配对产生的约束，分析了配对对环刚度的影响。我们证明了嘧啶环在孤立状态下的柔性与环的芳香性程度有着微妙的相关性。核酸碱基对中的配对导致G、T和U的环更刚性，但A的环更柔性，C的环也是如此。
The flexibilities of pyrimidine and imidazole rings in the paired nucleobases are investigated using Car-Parrinello molecular dynamics simulation in gas phase. The pairing influence on the stiffness of rings is analyzed based on the molecular structure of the nucleobases and constraints caused by pairing. We prove that the flexibilities of pyrimidine rings in isolated state have subtle correlation with the degree of aromaticity of the rings. The pairings in nucleic base pairs cause the rings to be more rigid for G, T, and U but more flexible for A and the same for C.