Multiscale Molecular Modeling of the Host-Guest Interactions of PAMAM Dendrimers with Organic Species

Dendrimers are large, synthetic macromolecules that have regular and highly branched architectures. The multivalency of dendrimers permits them to bind with other species and makes them attractive platforms for a wide range of applications, including medicine, surface science, catalysis, and water treatment.  To better understand the physical mechanisms of dendrimer-guest assembly, we have developed a multiscale molecular model for simulating flexible macromolecules in solution, based on the force matching method for coarse graining[1].  This modeling approach facilitates the simulation of systems that are large enough to study competing effects between host-guest, host-host, and guest-guest interactions, rather than being limited to modeling a single host-guest complex in solution.  To illustrate the effectiveness of our approach, we have simulated the complexation of poly(amidoamine) (PAMAM) dendrimers with a diverse set of guest species:  phenanthrene[2], human serum albumin, and fullerol.   

¹ S. H. Kim and M. H. Lamm, submitted.

² M. Lard, S. H. Kim, S. Lin, P. Bhattacharya, P. C. Ke, and M. H. Lamm. Phys. Chem. Chem. Phys., 12, 9285-9291 (2010).