论文部分内容阅读
本文选用经过实验验证的碱基序列 ,用简化的方式 ,构建了被水分子和镁离子修饰的核酸序列的分子模型 ,应用分子力学模拟方法对序列进行能量优化 ,对优化后序列的构象参数、成键状况和能量数据等进行了分析。对tRNAHHis GUG的识别特性作了初步的探索 ,得到了和实验结果相近的结论。此外 ,还从能力学的角度讨论了溶剂 -溶质 -溶剂相互作用形成的网状氢键网络对核酸结构稳定性的影响 ,探讨了非Crick_WatsonGU、UU配对的能力学特征并存在于被水分子和镁离子修饰的核酸序列中的GU、UU配对情况。
In this paper, an experimentally verified base sequence was selected to construct a molecular model of a nucleic acid sequence modified by water molecules and magnesium ions in a simplified manner. The molecular dynamics simulation method was used to optimize the sequence energy. The optimized conformational parameters, Bond status and energy data were analyzed. The initial identification of tRNAHHis GUG was explored, and the conclusion similar to the experimental results was obtained. In addition, the influence of the network of hydrogen bonds formed by the solvent-solute-solvent interaction on the structural stability of the nucleic acids was also discussed from the point of view of mechanics. The mechanistic characteristics of the non-Crick WatsonGU and UU pairings were also discussed in terms of water molecules and magnesium GU, UU pairing in ion-modified nucleic acid sequences.