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In this work we report the results acquired from molecular dynamics simulations as well as the optimization of different generations of polyamidoamine dendrimer. The analysis data revealed synthesized dendrimer as a suitable nanostructured candidate suitable for neutral as well as charged molecule delivery due to the presence of both electrostatic potential and van der Waals forces. The methyl ester terminating groups of half-generation dendrimers with characteristic IR peaks for carbonyl at 1670.41 cm −1  tends to shift to 1514.17 cm −1  on conversion to amide group of full-generation dendrimer. The study includes the usage of detailed analysis, demonstrating how molecular dynamics affect the dendrimer complexation. The present investigations provide an unprecedented insight into the computational and experimental system that may be of general significance for the clinical application of dendrimers.

Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer