Molecular Dynamics Study of the Structure and Interparticle Interactions of Polyethylene Glycol-Conjugated PAMAM Dendrimers
Molecular Dynamics Study of the Structure and Interparticle Interactions of Polyethylene Glycol-Conjugated PAMAM Dendrimers
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DOI：
10.1021/jp906497e
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发表时间：
2009-10-08
影响因子：
3.3
通讯作者：
Larson, Ronald G.
中科院分区：
文献类型：
--
作者：
Lee, Hwankyu;Larson, Ronald G.
我们进行了分子动力学（MD）模拟的一个或两个拷贝的聚乙二醇分子量550（PEG 550）和5000（PEG 5000）道尔顿，共轭代3（G3）至5（G5）聚酰胺胺（PAMAM）树枝状大分子与明确的水使用粗粒度模型。我们发现这些树枝状聚合物-PEG分子的回转半径接近于Hedden和Bauer（Hedden，R. C.的;鲍尔，B。J. Macromolecules 2003，36，1829.），密集接枝的PEG配体（>树枝状聚合物表面的50%）像刷子一样延伸，层厚度与星形聚合物的理论一致。框中的两个树枝状聚合物-PEG复合物彼此漂移，表明短或长PEG链均不诱导聚集。这与最近的观点相冲突，即一些PEG化颗粒的细胞毒性可能是由于长PEG长度的颗粒聚集。
We performed molecular dynamics (MD) simulations of one or two copies of polyethylene glycol of molecular weight 550 (PEG550) and 5000 (PEG5000) daltons, conjugated to generation 3 (G3) to 5 (G5) polyamidoamine (PAMAM) dendrimers with explicit water using a coarse-grained model. We found the radii of gyration of these dendrimer-PEG molecules to be close to those measured in experiments by Hedden and Bauer (Hedden, R. C.; Bauer, B. J. Macromolecules 2003, 36, 1829.), Densely grafted PEG ligands (>50% of the dendrimer Surface) extend like brushes, with layer thickness in agreement with theory for starlike polymers. Two dendrimer-PEG complexes in the box drift away from each other, indicating that no aggregation is induced by either short or long PEG chains. conflicting with a recent view that the cytotoxicity of some PEGylated particles might be due to particle aggregation for long PEG lengths.