Withka J M, Swaminathan S, Srinivasan J, Beveridge D L, Bolton P H
Chemistry Department, Wesleyan University, Middletown, CT 06459.
Science. 1992 Jan 31;255(5044):597-9. doi: 10.1126/science.1736362.
Comparisons of experimental and calculated interproton nuclear Overhauser effect (NOE) buildup curves for duplex d(CGCGAATTCGCG)2 have been made. The calculated NOEs are based on molecular dynamics simulations including counterions and water and on the single-structure canonical A, B, and crystal forms. The calculated NOE effects include consideration of the motions of individual interproton vectors and the anisotropic tumbling of the DNA. The effects due to inclusion of anisotropic tumbling are much larger than those due to the local motion, and both improve the agreement between calculated and experimental results. The predictions based on the dynamical models agree significantly better with experiment than those based on either of the canonical forms or the crystal structure.
已对双链体d(CGCGAATTCGCG)₂的实验性和计算性质子间核Overhauser效应(NOE)积累曲线进行了比较。计算得到的NOE基于包含抗衡离子和水的分子动力学模拟以及单结构标准A、B和晶体形式。计算得到的NOE效应包括对各个质子间向量运动和DNA各向异性翻滚的考虑。由于包含各向异性翻滚而产生的效应远大于由于局部运动产生的效应，并且两者都改善了计算结果与实验结果之间的一致性。基于动力学模型的预测与实验的吻合程度明显优于基于标准形式或晶体结构的预测。
