Simulating the dynamic structure of polysaccharide nanoparticles for drug attachment and delivery

点击翻译按钮获取中文摘要

Nano-materials offer enormous potential for a wide variety of commercial applications. However, two major factors have restricted the adoption of conventional nanotechnology: the high cost of making synthetic nanomaterials and the toxic nature of synthetic nanoparticles. Mirexus has solved these problems by developing a new nano-material that is extracted from corn, is low-cost and is completely safe and edible. Mirexus platform material Phytospherix is a natural biopolymer that can be isolated in the form of uniform-sized nanoparticles, which have many unique and desirable properties including water retention, film formation, high loading fraction in water, and the ability to stabilize other bioactive ingredients against thermal and UV degradation. Our research will investigate the dynamic structure of Phytospherix nanoparticles in water, in order to use them as a vehicle to carry and deliver smaller bio-active molecules such as drugs and vitamins. We will use molecular dynamics simulations to determine the density and pore size at both the core and surface of the nanoparticles, as well as the hydration structure at the surface, in order to understand the ability of various small molecules to enter and be held by Phytospherix. We will also use coarse-grained simulation methods to understand how nanoparticles interact with each other and various surfaces, to simulate their behaviour as delivery vehicles.