Resolving the structure of dendritic carbohydrate-based nanoparticles

世界对绿色、可持续生物材料的需求急剧增加，以提高功能食品、营养食品、药品和个人护理产品的性能。PhytoSpherix(TM)就是这样一种材料，它是一种全天然、高科技添加剂，可以为这些市场的许多产品增值。植物球体是由许多葡萄糖(糖)分子以分支方式连接在一起的纳米颗粒组成的。它们本质上是微小的淀粉球，在植物中作为能量储存的形式。因此，它们不仅是可生物降解的，而且是生物相容的--当人们吃甜玉米的时候，它们就会被摄入！植物球状颗粒具有许多有用的性质，例如能够吸收、保持大量水分，并在用作添加剂时可以改变液体的粘度。然而，由于它们非常小和柔软，很难在实验上解析纳米颗粒的结构细节。在这项资助中，我们将使用计算机模拟来生长、模拟和表征粒子结构。尽管粒子很小(大约50纳米)，但它们仍然由许多原子组成，这使得详细的模拟非常困难。因此，我们将在两个不同的水平上使用粗粒度方法来模拟纳米颗粒：一种是非常粗粒度的方法，其中每个葡萄糖分子被建模为一个珠子；另一种是基于解剖的粗粒度方法，它保留了葡萄糖的一些化学特征。除了表征结构外，我们还将在两个层面上使用建模来探索粒子内小分子的动力学。将这些不同水平的结果结合起来，将使人们从根本上洞察碳水化合物树枝状材料的性质，这将在聚合物科学和生物纳米材料领域具有重要价值。这项工作是与Mirexus生物技术公司合作进行的，所产生的知识将为植物球体颗粒的新应用开发提供必要的信息，如药物和补充剂输送。这将推动Mirexus作为一家加拿大研究密集型公司的发展，该公司雇用高素质的科学和工程人员。

There is a dramatically increasing world demand for green, sustainable biomaterials to enhance theperformance of functional foods, nutraceuticals, pharmaceuticals, and personal care products.PhytoSpherix(TM) is one such material, an all-natural, high-tech additive which can add value to manyproducts in each of these markets. PhytoSpherix is comprised of nanoparticles made from joining manyglucose (sugar) molecules together in a branching fashion. They are essentially tiny balls of starch that serve asa form of energy storage in plants. They are thus not only biodegradable but biocompatible - they are ingestedwhen one eats sweet corn! PhystoSpherix particles have many useful properties such as the ability to absorband retain a great deal of water and to modify the viscosity of a liquid when used as an additive. However, asthey are very small and soft, it is difficult to resolve the structural details of the nanoparticles experimentally. Inthis grant we will use computer simulations to grow, simulate, and characterize the particle structure. Althoughthe particles are small (on the order of 50 nm), they are still comprised of many atoms making detailedsimulations very difficult. We will thus employ coarse-grained approaches at two different levels to model thenanoparticles: a very coarse-grained approach in which each glucose molecule is modeled as one bead and anatomistic-based coarse-grained approach that retains some of the chemical features of glucose. In addition tocharacterizing the structure, we will also use modeling at both levels to explore the dynamics of smallmolecules within the particles. Combining results across these different levels will give both fundamentalinsight into the nature of carbohydrate-bases dendritic materials which will be of great value in the fields ofpolymer science and bio-nanomaterials. This work is performed in collaboration with Mirexus Biotechnologiesand the knowledge that is generated will provide essential information for the development of new applicationsof PhytoSpherix particles such as drug and supplement delivery. This will fuel the growth of Mirexus as aCanadian research intensive company that hires highly qualified scientific and engineering personnel.