Coarse-Grained and Atomistic Simulations for the G = 4 PAMAM-EDA Dendrimer

Extensive fully-atomistic molecular dynamics simulations have been performed for the G = 4 generation of the dendrimer PAMAM-EDA in water, with fully protonated and non-protonated amine groups. Some parameters from these results have been incorporated into a coarse-grained model suitable for Monte Carlo simulations. Satisfactory agreement is found between the dendrimer density profiles obtained from the Monte Carlo and the molecular dynamics simulations, both for the protonated and neutral molecules. The Monte Carlo and molecular dynamics trajectories have also been employed to calculate binary interactions between pairs of dendrimers. The interactions between G = 4 PAMAM-EDA dendrimers can be satisfactorily described by a theoretically proposed Gaussian potential.