聚乙二醇修饰的树枝状聚合物(Dendrimer)用于药物传递的分子动力学研究.ppt

* The PEG tail on the surface is important for encapsulate guest molecules too withPEG Without PEG tail, guest molecule diffuses readily The cavity of the dendrimer core cannot host all of the guest molecules withoutPEG PEG修饰的平行对比 * The distance of each guest molecule to the host dendrimer These guest molecules are stable during 1ns MD and are distributed in different locations of the host molecules. 有PEG修饰 * PEG修饰的平行对比 Without PEG tails, the dendrimer cannot hold 32 BR molecules strongly. BR in dendrimer without PEG D = 0.097 x 10-5 cm2/s BR in “Compact PEG” D = 0.039 x 10-5 cm2/s MSD for Bengal Rose molecules in “Compact PEG” (red) and PPI-5 dendrimer without PEG modification (black). We can see that Bengal Rose diffuses quickly for dendrimer without PEG and PEG plays role to encapsulate the guest molecules. * It is straightforward to use simulation to implement the new ideas to improve the efficiency of dendrimer for drug delivery (optimal loading and slow releasing) 药物传递体系设计思路和实现 * Computational simulation and rational design of dendrimer for drug delivery We successfully sample the structure of dendrimer with Monte Carlo program (CCBTX) and use molecule dynamics to illustrate the interaction between the dendrimer and guest molecules in the solvent. The guest molecules fill into the core of the dendrimer first, then into the surface region. The radius gyration decreases as guest molecules filled in. This agrees with the radius gyration measured by SAXS. The PEG tail on the surface not only increases hydrophilic and biocompatibility of the dendrimer, but also plays role in hosting the guest molecules. It is necessary to use computational simulation to study pH, ion strength, temperature, and solvent effects (affecting both structure and functions of the host dendrimer molecule). 总结 * Thank you all for the attention! Applications of olefin metathesis * * MSC 2007 * 聚乙二醇修饰的树枝状聚合物(Dendrimer)用于药物传递的分子动力学研究 李有勇 苏州大学 功能纳米与软物质研究院 中国化学会第二十七届年会 2010厦门 * 生物材料用于人体组织和