二核苷二聚体从B型解旋为插入结构过程中的构象灵活性。
Conformational flexibility of dinucleoside dimers during unwinding from the B-form to an intercalation structure.
作者信息
Malhotra D, Hopfinger A J
出版信息
Nucleic Acids Res. 1980 Nov 25;8(22):5289-304. doi: 10.1093/nar/8.22.5289.
Abstract
Intra-dinucleoside dimer conformational energy calculations were performed on a series of conformations corresponding to the unwinding of a dinucleoside dimer from the B-form type structure. Conformational states were characterized in terms of the distance, d, between parallel bases. All 16 possible sequences for (G) and (C) and/or (A) and (T) bases were considered. Both free space, and free space plus aqueous solvation energies were computed. It was found that the B-form like conformer is the most stable structures in free space and in an aqueous medium. However, the energy as function of d is base pair sequence dependent. This sequence dependence suggests a possible inherent specificity for intercalation of the dinucleoside dimer with a drug molecule.
摘要
对一系列对应于二核苷二聚体从B型结构解旋的构象进行了二核苷二聚体内构象能量计算。构象状态根据平行碱基之间的距离d来表征。考虑了(G)和(C)以及/或者(A)和(T)碱基的所有16种可能序列。计算了自由空间以及自由空间加水溶剂化能。发现在自由空间和水介质中，类似B型的构象异构体是最稳定的结构。然而，能量作为d的函数取决于碱基对序列。这种序列依赖性表明二核苷二聚体与药物分子插入时可能存在内在特异性。
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