Singh U C, Pattabiraman N, Langridge R, Kollman P A
Proc Natl Acad Sci U S A. 1986 Sep;83(17):6402-6. doi: 10.1073/pnas.83.17.6402.
Computer graphics model building and molecular mechanical calculations have been carried out on d(CGTACG)2 and its bis-intercalation complexes with triostin A and an N-Me-Ala analogue of triostin A. Two conformations of the DNA have been considered both for the uncomplexed and for complexed nucleic acid: in one the central A - T base pairs are Watson-Crick base paired; in the other they are Hoogsteen base paired. The calculations offer a clear explanation why Hoogsteen base pairing is not favorable in isolated A + T-rich DNA and also suggest reasons why the bis-intercalation of triostin A might help stabilize the neighboring A - T base pairs into a Hoogsteen form. To our knowledge, this is the first study to use molecular mechanical and dynamical methods to investigate the bis-intercalator-DNA complex.
已对d(CGTACG)2及其与三嗪菌素A和三嗪菌素A的N-甲基丙氨酸类似物的双插入复合物进行了计算机图形模型构建和分子力学计算。对于未复合和复合的核酸，均考虑了DNA的两种构象：一种构象中，中央A - T碱基对为沃森-克里克碱基对；另一种构象中，它们为霍格施泰因碱基对。这些计算清楚地解释了为什么霍格施泰因碱基对在孤立的富含A + T的DNA中不利，并且还提出了三嗪菌素A的双插入可能有助于将相邻的A - T碱基对稳定成霍格施泰因形式的原因。据我们所知，这是第一项使用分子力学和动力学方法研究双嵌入剂-DNA复合物的研究。
