Simulation of High-Generation Phytoglycogen Dendrimers Interacting with Charged, Hydrophobic Molecules

Phytoglycogen (PG) is a naturally occurring, highly branched, polysaccharide that is extracted from sweet corn as a soft, hydrated, dendritic nanoparticle. Chemical modification of native PG with small, charged and/or hydrophobic molecular species allows for a wider range of applications for PG in personal care, nutrition, and biomedicine. We efficiently simulate this 11-generation (18,424 monomer) dendrimer in water using dynamical self-consistent field theory (dSCFT) by implementing an operator decomposition scheme. By coupling the Poisson-Boltzmann equation to our neutral dSCFT model for native PG nanoparticles, we can account for the interaction of charged, hydrophobic molecules with PG. These molecules are also capable of irreversibly binding to the dendrimer. We examine the effects of varying the hydrophobicity of the molecules, their concentration, and the concentration of salt on the distribution of molecules throughout the dendrimer, and on the dendrimer radius and hydration.