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利用同源模建和分子动力学优化得到了一种乙肝表面抗原片段的三维结构 .通过对活性部位的分析 ,设计了与抗原片段相结合的配体 .讨论了 Trp1 63 ,Trp1 65和 Pro70对于紧密结合配体所起的重要作用 ,抗原片段与配体之间的氢键也决定了它们结合的相对位置 .从复合物得到的结构信息将有助于揭示配体与乙肝抗原的作用机理 ,促进乙型肝炎病人诊断与治疗试剂的研制
The three-dimensional structure of a HBsAg fragment was obtained by homology modeling and molecular dynamics optimization.According to the analysis of the active site, the ligand binding to the antigenic fragment was designed and discussed. The effects of Trp1 63, Trp1 65 and Pro70 on Tight binding ligand plays an important role in the hydrogen bonding between the antigenic fragment and the ligand also determines the relative position of their binding structure information obtained from the complex will help reveal the mechanism of ligand and hepatitis B antigen, Promote the diagnosis and treatment of hepatitis B patients reagent development