tRNA^(His/GUG)识别特性的分子力学模拟(英文)

Molecular Mechanics Simulation of Recognition Identity of tRNA^(His/GUG)

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。

A group of nucleic acid sequences retrieved from experiment was analyzed based on molecular mechanics simulation method to prove tRNA recognition identity that was derived from parts of tRNA His/GUG sequence. A simplified molecular model of nucleic acid sequences with cage_like water molecules and Mg 2+ ions was constructed. Based upon the primary analyses of the optimized molecular models, such as conformation parameters, bonding propensities, and energies of optimized models, etc., the recognition identity of tRNA His/GUG was probed and the result was similar to experiment_determined ones. Some problems, such as stem_loop structure (hair_pin structure), the impacts of charged metal ions (Mg 2+ ) and H 2O molecules on the stability of nucleic acid sequences, non_Watson_Crick base pairing (i.e. U·U/G·U base pairing), and stabilizing influence of the ″cage_like″ solvent_solvent and solvent_solute bonds were also discussed.