A series of poly(ether-amide) dendrimers functionalized by amino acids and peptides were synthesized, 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. C_α atom radial distribution indicated that with larger peripheral groups more back-folding of the molecules occurs.

Key words: peptide dendrimer, synthesis, conformation, molecular dynamics