Exploring the Structure and Dynamics of Carbohydrate Nanoparticles using Molecular Dynamics Simulations*

PhytoSpherix is a carbohydrate-based nanoparticle composed of glucose units joined in a dendritic manner. These particles are of interest as they are a biodegradable and biocompatible nanomaterial. In this work, we present results from all-atom molecular dynamics simulations (GROMACS) of a PhytoSpherix-like particle. The particle is dynamically grown until it contains ~1100 glucose units. Analysis of structural features is conducted as the particle equilibrates to a relaxed state. The complex internal structure is characterized by hydrophobic interactions between chains and water-containing areas in contact with hydrophilic regions of the carbohydrate. Results concerning the dynamics inside of the particle are also examined. This characterization can assist the development of new applications for PhytoSpherix particles.