Nibedita R, Kumar R A, Majumdar A, Hosur R V
Chemical Physics Group, Tata Institute of Fundamental Research, Bombay, India.
J Biomol NMR. 1992 Sep;2(5):477-84. doi: 10.1007/BF02192810.
The relation between the match of experimental and simulated NOE intensities with the accuracy of structure determination of oligonucleotides has been investigated. A hypothetical experimental spectrum of the oligonucleotide d(CCAACGTTGG) from its known X-ray crystallographic structure (Privé, G.G. et al. (1991) J. Mol. Biol., 217, 177-199) has been generated with simplifying assumptions of single correlation time, leakage rate etc., and this spectrum has been simulated imposing various constraints in a manner as one would do in a real case. The hypothetical spectrum represents the case of an infinitely good experimental spectrum and therefore the study of quality of fit against quality of structure represents the limiting case of real situations. It has been shown that even with a limited number of NOEs, it is possible to approach the correct structure of the molecule by demanding a highly accurate fit between experimental and simulated NOE intensities. Distance geometry calculations have been used to probe the extent of structural degeneracies in the NOE intensity matching exercise.
已经研究了实验和模拟的核Overhauser效应（NOE）强度匹配与寡核苷酸结构测定准确性之间的关系。根据已知的X射线晶体学结构（Privé，G.G.等人，（1991年）《分子生物学杂志》，217卷，177 - 199页），通过对单一相关时间、泄漏率等进行简化假设，生成了寡核苷酸d(CCAACGTTGG)的假设实验谱，并按照实际情况那样对该谱施加各种约束进行模拟。该假设谱代表了无限好的实验谱的情况，因此针对结构质量的拟合质量研究代表了实际情况的极限情况。结果表明，即使只有有限数量的NOE，通过要求实验和模拟的NOE强度之间具有高度精确的拟合，也有可能接近分子的正确结构。已使用距离几何计算来探究NOE强度匹配过程中结构简并的程度。
