Studies on the synthesis and molecular dynamics simulation of dendrimers containing amino acids and peptides

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-alpha, atom radial distribution indicated that with larger peripheral groups more back-folding of the molecules occurs.