Wheat (Triticum spp.) gluten consists mainly of intrinsincally disordered storage proteins (glutenins and gliadins) that can form megadalton-sized networks. These networks are responsible for the unique viscoelastic properties of wheat dough and affect the quality of bread. These properties have not yet been studied by molecular level simulations. Here, we use a newly developed α-C-based coarse-grained model to study ∼ 4000 -residue systems. The corresponding time-dependent properties are studied through shear and axial deformations. We measure the response force to the deformation, the number of entanglements and cavities, the size of fluctuations, the number of the inter-chain bonds, etc. Glutenins are shown to influence the mechanics of gluten much more than gliadins. Our simulations are consistent with the existing ideas about gluten elasticity and emphasize the role of entanglements and hydrogen bonding. We also demonstrate that the storage proteins in maize and rice lead to weaker elasticity which points to the unique properties of wheat gluten.

中文翻译：

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小麦面筋粘弹性的分子动力学研究

小麦（Triticum spp。）面筋主要由固有的无序存储蛋白（面筋和麦醇溶蛋白）组成，可以形成兆达尔顿大小的网络。这些网络负责小麦面团的独特粘弹性质并影响面包的质量。这些性质尚未通过分子水平模拟研究。在这里，我们使用新开发的基于α-C的粗粒度模型来研究约4000个残基系统。通过剪切和轴向变形研究了相应的随时间变化的特性。我们测量了对变形的响应力，缠结和空腔的数量，波动的大小，链间键的数量等。与谷蛋白相比，谷蛋白对面筋的力学影响更大。我们的模拟与关于面筋弹性的现有观点一致，并强调了缠结和氢键的作用。我们还证明了玉米和大米中的贮藏蛋白导致较弱的弹性，这表明小麦面筋的独特特性。