Dynamical self-consistent field theory simulation of dendritic phytoglycogen nanoparticles

Phytoglycogen (PG) is a naturally occurring, highly branched, glucose dendrimer that is extracted from sweet corn as soft, compact nanoparticles.¹ We use dynamical self-consistent field theory (dSCFT) to simulate the dynamical evolution of a PG nanoparticle solubilized in water. We evolve the 11-generation dendrimer using an efficient, stable operator decomposition of the dendrimer into its branches. By varying the strength of the interactions between the PG nanoparticle and water, we are able to tune the size and the degree of hydration of the nanoparticle and compare with the values measured using small angle neutron scattering.¹ Motivated by experimental investigations of chemically modified versions of PG nanoparticles, we extend our dSCFT approach to describe the interactions of small molecular species with the nanoparticles.

¹ J. Simmons et al. Biomacromolecules 2020, 21, 4053-4062.