Kostiukov V V, Rogova O V, Pakhomov V I, Evstigneev M P
Biofizika. 2007 Jul-Aug;52(4):625-35.
The conformational states of the self-complementary deoxyhexanucleotides d(GCATGC) and d(GCTAGC) capable of forming hairpin structures in aqueous solution have been studied by one- and two-dimensional 1H NMR spectroscopy and molecular dynamics simulations. The equilibrium thermodynamic parameters of the formation of duplex and hairpin forms have been determined, and the spatial structures of the d(GCATGC) and d(GCTAGC) conformers have been calculated. A comparative analysis of the thermodynamic and conformational parameters of self-association has been made. The molecular dynamics of the hexamer forms in the nanosecond time scale has been studied, and the mobility of their structural constituents has been evaluated. Possible reasons for the observed distinction in the thermodynamic stability of duplex and hairpin forms of the deoxyhexanucleotide sequences are discussed.
通过一维和二维氢核磁共振光谱以及分子动力学模拟，研究了能够在水溶液中形成发夹结构的自互补脱氧六核苷酸d(GCATGC)和d(GCTAGC)的构象状态。测定了双链体和发夹形式形成的平衡热力学参数，并计算了d(GCATGC)和d(GCTAGC)构象异构体的空间结构。对自缔合的热力学和构象参数进行了比较分析。研究了六聚体形式在纳秒时间尺度内的分子动力学，并评估了其结构成分的流动性。讨论了观察到的脱氧六核苷酸序列双链体和发夹形式热力学稳定性差异的可能原因。
