Fully three-dimensional dynamical self-consistent field theory simulations of dendritic single chain phytoglycogen nanoparticles

Phytoglycogen (PG) is a naturally occurring, single chain nanoparticle with a compact, highly branched dendritic chain architecture. The unique hydration and mechanical properties of PG make it desirable for applications in the cosmetics and pharmaceutical industries. Detailed simulations of PG are essential for gaining an in-depth understanding of these properties. Recently, we demonstrated that our dynamical self-consistent field theory (dSCFT) model of a PG particle in solution makes predictions that are in excellent qualitative and quantitative agreement with experimental measurements of the particle radius, hydration, and morphology of PG.¹ However, this model assumed that the distribution of solvent throughout the particle was spherically symmetric, limiting the potential of dSCFT to describe more complex systems involving PG. In the present study, we extend our dSCFT model to include a fully 3D solvent and compare the physical properties of the dendritic nanoparticle to those obtained using our previous model. To improve the efficiency of our simulations, we model the non-bonded interactions between species using contact interactions instead of the short-range Lennard-Jones/WCA interactions used in our previous work. By validating this improved dSCFT model, we are now well-positioned to study complex systems where the 3D morphology of the nanoparticle is central.

¹B. Morling et al. Macromolecules 57, 4617-4628 (2024).