COARSE-GRAINED SIMULATIONS OF DENDRITIC CARBOHYDRATE NANOPARTICLES*

PhytoSpherix are naturally ocurring carbohydrate-polymer dendritic nanoparticles extracted from sweet corn, with branching points at regular intervals. We investigate the structural details of model Px particles via coarse grained strategies (MARTINI forcefield and GROMACS molecular dynamics simulations), and also employ knowledge gathered from small atomistic models to build large structures many thousands of carbohydrate units in size, beyond the typical scales reached by standard atomistic simulations. The scheme used here may be employed to build structures with branched motifs that may not be regular. These structures are produced by other plant species and have a wide degree of applicability due to their sponge-like properties.
We present an analysis of various morphologies of these objects and explore their variability depending on the scheme used in their assembly, and thus provide a way to compare models to theories of regular branched dendritic nanoparticles.