核酸双螺旋中的环电流屏蔽效应。
Ring current shielding effects in nucleic acid double helices.
作者信息
Arter D B, Schmidt P G
出版信息
Nucleic Acids Res. 1976 Jun;3(6):1437-47. doi: 10.1093/nar/3.6.1437.
Abstract
Values of ring current shielding in parts-per-million have been calculated for double helical nucleic acids in the A-RNA (RNA-11), A' -RNA (RNA-12) and B-DNA geometries. Atomic coordinates determined previously from x-ray diffraction of fibers were used to calculate the positions of protons relative to both nearest and second nearest neighboring bases, including those on the complementary strand. The magnitude of the diamagnetic shielding was then calculated for each aromatic ring. From these calculations tables were constructed for use in determining the shielding expected for carbon-bound and ring nitrogen-bound protons of any double helical nucleic acid sequence. The results are compared with available experimental data for several oligonucleotides and with previous ring current shielding calculations where differences of up to 0.4 ppm are found.
摘要
已针对A - RNA（RNA - 11）、A' - RNA（RNA - 12）和B - DNA几何结构中的双螺旋核酸，计算了以百万分之一为单位的环流屏蔽值。先前通过纤维的X射线衍射确定的原子坐标，用于计算质子相对于最近和次近邻碱基的位置，包括互补链上的那些碱基。然后计算每个芳香环的抗磁屏蔽强度。根据这些计算结果构建了表格，用于确定任何双螺旋核酸序列中与碳结合和与环氮结合的质子的预期屏蔽值。将结果与几种寡核苷酸的现有实验数据以及先前的环流屏蔽计算结果进行了比较，发现差异高达0.4 ppm。
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