Development of a New Coarse-Grained Model to Simulate Assembly of Cellulose Chains Due to Hydrogen Bonding.,Journal of Chemical Theory and Computation

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Development of a New Coarse-Grained Model to Simulate Assembly of Cellulose Chains Due to Hydrogen Bonding.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-06-02 , DOI: 10.1021/acs.jctc.0c00225
Zijie Wu ₁ , Daniel J Beltran-Villegas ₁ , Arthi Jayaraman _{1,

2}

Affiliation

In this work, we present a new coarse-grained (CG) model that captures the directional hydrogen bonding interactions that drive cellulose chains to assemble into ordered aggregates. This CG model balances the incorporation of chemical details at the monomer level needed to represent directional interactions and the coarse-graining needed to capture large length scales and time scales associated with macromolecular assembly. We validate this CG model by first comparing the cellulose single-chain structure in the CG molecular dynamics (MD) simulations with that in atomistic MD simulations. We also compare the hydrogen bonding pattern, interchain distance, and interchain orientation seen in assembled cellulose chains observed in CG MD simulations with those seen in experimental crystal structures of cellulose. Upon validation, we present the aggregation behavior of cellulose chains with “silenced” hydrogen bonding site interactions to mimic cellulose chains that are chemically modified at the donor and acceptor hydrogen bonding sites (e.g., methylcellulose). We expect this type of CG model to be useful in predicting the morphology of cellulose chains in solution under a wide range of solution conditions and chemical modifications.

中文翻译：

新的粗粒模型的开发，用于模拟由于氢键作用而产生的纤维素链的组装。

在这项工作中，我们提出了一个新的粗粒（CG）模型，该模型捕获了驱动纤维素链组装成有序聚集体的定向氢键相互作用。此CG模型在代表方向性相互作用所需的单体水平与捕获大分子规模和与高分子组装相关的时间尺度所需的粗粒度之间实现了化学细节的平衡。我们首先通过比较CG分子动力学（MD）模拟中的纤维素单链结构与原子MD模拟中的纤维素单链结构来验证此CG模型。我们还比较了在CG MD模拟中观察到的组装纤维素链中的氢键模式，链间距离和链间取向与在纤维素的实验晶体结构中观察到的氢键模式，链间距离和链间取向。验证后，我们提出了具有“沉默的”氢键结合位点相互作用的纤维素链的聚集行为，以模仿在供体和受体氢键结合位点（例如，甲基纤维素）上进行化学修饰的纤维素链。我们期望这种类型的CG模型可用于预测溶液条件和化学修饰范围广泛的溶液中纤维素链的形态。

更新日期：2020-07-14

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