含氨基酸和多肽的树枝状化合物的合成与分子动力学模拟研究

Studies on the Synthesis and Molecular Dynamics Simulation of Dendrimers Containing Amino Acids and Peptides

合成了一系列以氨基酸和多肽为外周功能基团的醚-酰胺型树枝状化合物,化合物结构经NMR,ESI-MS确证.并对该系列化合物在水溶液中的状态进行了分子动力学模拟.结果显示:化合物的构象与原子数相关,随原子数的增加有逐渐接近球形的趋势;氨基酸α碳原子径向分布显示,随着外周功能基团的增大,分子可能存在部分卷曲构象.

A series of poly（ether-amide） dendrimers functionalized by amino acids and peptides were syn- thesized, and their structures were confirmed by NMR and ESI-MS. The molecular dynamics simulation of peptide dendrimers in solution was performed. The main results demonstrate that the prior conformations of molecules are atom-number dependent, with more atom-number more spherical. Ca atom radial distribution indicated that with larger peripheral groups more back-folding of the molecules occurs.