J Chem Inf Model. 2011 Dec 27;51(12):3030-5. doi: 10.1021/ci200214m. Epub 2011 Nov 21.
The effects of paclitaxel (PTX) loading fraction and spatial PTX arrangement on poly(γ-glutamyl-glutamate) paclitaxel (PGG-PTX) aggregation were explored using coarse-grained molecular dynamics. Results show that the PTX loading fraction does not significantly impact aggregation, and the spatial PTX arrangement only affects aggregation at more concentrated PTX arrangements. Overall, the f(PTX) = 0.37 'ends' and f(PTX) = 0.18 'even' PGG-PTX systems exhibit the highest aggregation and the 'middle' and 'side' systems the lowest.
采用粗粒度分子动力学研究了紫杉醇（PTX）负载分数和空间 PTX 排列对聚（γ-谷氨酸-γ-谷氨酸）紫杉醇（PGG-PTX）聚集的影响。结果表明，PTX 负载分数对聚集没有显著影响，而空间 PTX 排列仅在更集中的 PTX 排列下影响聚集。总体而言，f(PTX) = 0.37 '末端'和 f(PTX) = 0.18 '均匀'PGG-PTX 系统表现出最高的聚集，'中间'和'侧面'系统表现出最低的聚集。
