In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the parameters describing the non-bonded (NB) interactions between the CG beads. The functional forms are the same as the MARTINI CG FF so standard MD codes can be used. Our CGq FF describes well the experimentally observed properties for the polymer–air and polymer–water interfaces, indicating the accuracy of the NB interactions. The structural properties (density, radius of gyration (R_g), and end-to-end distance (h)) match both experiment and all atom (AA) simulations. We illustrate the application of this CGq FF by following the formation of a spherical micelle from 250 chains of PEG₂₃-b-PCL₉ diblock copolymer, each block with molecular weight of 1000 Daltons (10 500 beads, corresponding to 123 250 atoms), in a water box with 119 139 water beads (426 553 water molecules).

中文翻译：

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基于量子力学（CGq FF）的粗粒力场用于聚（乙二醇）-嵌段-聚（ε-己内酯）（PEG-b-PCL）胶束的分子动力学模拟

为了提供从分子动力学（MD）模拟预测溶液中基于共聚物的胶束结构的方法，我们开发了聚乙二醇（PEG）和聚（ε）的粗粒力场（CGq FF）参数-己内酯）（PCL）。这里的关键进展是使用量子力学来训练描述CG珠之间的非键（NB）相互作用的参数。功能形式与MARTINI CG FF相同，因此可以使用标准的MD代码。我们的CGq FF很好地描述了聚合物-空气和聚合物-水界面的实验观察到的性质，表明了NB相互作用的准确性。结构特性（密度，回转半径（R _g）和端到端距离（h））匹配实验和所有原子（AA）模拟。我们通过从250条PEG ₂₃ - b -PCL ₉二嵌段共聚物链形成球形胶束来说明该CGq FF的应用，每条链的分子量为1000道尔顿（10 500珠，对应123 250个原子），在装有119139个水珠（426553个水分子）的水箱中。