Intrinsic conformational properties of deoxyribonucleosides: Implicated role for cytosine in the equilibrium among the A, B, and Z forms of DNA
Intrinsic conformational properties of deoxyribonucleosides: Implicated role for cytosine in the equilibrium among the A, B, and Z forms of DNA
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DOI：
10.1016/s0006-3495(99)77472-2
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发表时间：
1999-06-01
影响因子：
3.4
通讯作者：
MacKerell, AD
中科院分区：
文献类型：
--
作者：
Foloppe, N;MacKerell, AD
生物分子的结构特性由其内在构象能量学与环境贡献相结合决定。使用高级从头计算方法对脱氧核糖核苷进行计算，以研究碱对核苷固有构象能量的影响。脱氧核糖假旋转表面北部和南部范围的能量最小值已被定位，从而可以表征碱基对结构的影响以及这些最小值之间的能量差异。对于所有碱基，与南方能量最小值相关的卡值低于规范 B-DNA 中的值，而与北方能量最小值相关的卡值接近规范 A-DNA 中的值。在脱氧胞苷中，chi 在南北能量最低点均采用 A-DNA 构象。核苷A和B构象之间的能量差为
Structural properties of biomolecules are dictated by their intrinsic conformational energetics in combination with environmental contributions. Calculations using high-level ab initio methods on the deoxyribonucleosides have been performed to investigate the influence of base on the intrinsic conformational energetics of nucleosides. Energy minima in the north and south ranges of the deoxyribose pseudorotation surfaces have been located, allowing characterization of the influence of base on the structures and energy differences between those minima. With all bases, chi values associated with the south energy minimum are lower than in canonical B-DNA, while chi values associated with the north energy minimum are close to those in canonical A-DNA. In deoxycytidine, chi adopts an A-DNA conformation in both the north and south energy minima. Energy differences between the A and B conformations of the nucleosides are