New coarse-grained models are introduced for a non-ionic chromonic molecule, TP6EO2M, in aqueous solution. The multiscale coarse-graining (MS-CG) approach is used, in the form of hybrid force matching (HFM), to produce a bottom-up CG model that demonstrates self-assembly in water and the formation of a chromonic stack. However, the high strength of binding in stacks is found to limit the transferability of the HFM model at higher concentrations. The MARTINI 3 framework is also tested. Here, a top-down CG model is produced which shows self-assembly in solution in good agreement with atomistic studies and transfers well to higher concentrations, allowing the full phase diagram of TP6EO2M to be studied. At high concentration, both self-assembly of molecules into chromonic stacks and self-organisation of stacks into mesophases occurs, with the formation of nematic (N) and hexagonal (M) chromonic phases. This CG-framework is suggested as a suitable way of studying a range of chromonic-type drug and dye molecules that exhibit complex self-assembly and solubility behaviour in solution.

中文翻译：

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非离子发色液晶中的自组装和中间相形成：自下而上和自上而下的粗粒度模拟模型的见解。

针对水溶液中的非离子发色分子TP6EO2M，引入了新的粗粒度模型。多尺度粗粒度（MS-CG）方法以混合力匹配（HFM）的形式用于生成自底向上的CG模型，该模型演示了在水中的自组装和发色堆栈的形成。但是，发现堆叠中的高结合强度限制了HFM模型在较高浓度下的可转移性。还对MARTINI 3框架进行了测试。在这里，生成了一个自上而下的CG模型，该模型显示了在溶液中的自组装，与原子研究非常吻合，并且可以很好地转移到更高的浓度，从而可以研究TP6EO2M的完整相图。在高浓度下，会发生分子自组装成发色堆栈以及堆栈自组织成中间相的情况，形成向列（N）和六角（M）发色相。建议将此CG框架作为研究一系列发色型药物和染料分子的合适方法，这些发色型药物和染料分子在溶液中表现出复杂的自组装和溶解性行为。