Growing Glucose-based Carbohydrate Nanoparticles using Molecular Dynamics Simulations

PhytoSpherix^TM is a dendritic, biodegradable carbohydrate-based nanoparticle, produced by Mirexus Biotechnologies from sweet corn. This particle consists of roughly 22,000 glucose units, with an overall experimental radius of ~17 nm, which acts as a form of energy storage in plants. Despite the extensive experimental studies, the detailed structure of this particle is unknown. In this work, we employ large-scale molecular dynamics simulations to construct the structures of PhytoSpherix-like particles in atomistic details. Here, we start with an initial glucose seed and grow our structure in dendritic fashion in the presence of explicit water molecules, while the structure is simulated using the GROMACS package. We built up to ~5000 glucose unit particle (~25% of the actual size), where the simulation box contains more than 5 million atoms. Details of the structure in the form of the radial density of the particle are provided. We use our structures to study the interactions and dynamics of the PhytoSpherix particle.