部分柔性的核酸双螺旋构象的模型化研究

MODELING STUDY IN THE PARTIAL-FLEXIBLE DOUBLE HELICAL CONFORMATION OF NUCLEIC ACIDS

基于核酸结构单元的基本思想,在分析给出任意碱基对片段的自由度集合和两碱基对片段的简化自由度集合的基础上,建立了DNA/m5cDNA/RNA双螺旋结构的理论模型和两碱基对部分柔性的构象计算方法.利用本方法获得的标准B-DNA双螺旋构象参数与实验基本一致.根据DNA嵌插受体的统计性实验约束,优化产生了适用于阿霉素类抗癌药的三碱基对DNA片段的理论嵌插受体模型.

From the basic idea of the structural units of nucleic acids, through analyzing and simplifying the freedom set of an arbitrary base-pair-number DNA fragment, the DNA/m5cDNA/RNA double helical models have been built, and the algorithm for partial-flexible two-base-pair model has been created. With this method, the conformational parameters of B-form DNA being; consistent with the experimental data have been given. In terms of the ststistical limitation of DNA intercalating acceptors got from experiments, three-pase-pair DNA acceptors suitable for the intercalators of Adriamycin and its derivatives have been built and refined.