Volkov S N, Pechenaia V I
Mol Biol (Mosk). 1982 Mar-Apr;16(2):322-9.
The sensitivity of the first UV-absorption band hypochromism of DNA to changes in double helix form has been investigated theoretically. The hypochromism of DNA is studied within the perturbation theory and the nearest neighbour approximation. The heterogeneity of DNA is taken into account by introducing the nearest neighbour frequencies. The electronic characteristics of monomers (nucleotide bases) are calculated by the quantum mechanical PPP CI method. The hypochromism of A-, B-, C-, D- and T-forms of DNA is calculated. A slight dependence of the hypochromism on double helix conformation is obtained. This result is in agreement with experimental data. The reasons for the observed non-sensitivity of the DNA UV-absorption spectrum to conformational transitions within a two-stranded structure are explained. It is shown that the theory leads to an agreement with experiments because a large number of electronic transitions in nucleotide bases and the heterogeneity of DNA are taken into account.
从理论上研究了DNA第一个紫外吸收带减色对双螺旋结构变化的敏感性。在微扰理论和最近邻近似下研究了DNA的减色现象。通过引入最近邻频率考虑了DNA的异质性。用量子力学PPP CI方法计算了单体(核苷酸碱基)的电子特性。计算了DNA的A-、B-、C-、D-和T-型的减色现象。得到了减色对双螺旋构象的轻微依赖性。这一结果与实验数据一致。解释了观察到的DNA紫外吸收光谱对双链结构内构象转变不敏感的原因。结果表明,该理论与实验结果相符,因为考虑了核苷酸碱基中的大量电子跃迁和DNA的异质性。