Abstract
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 mobility of residues, 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.
Highlights
When a dough from the wheat flour is gently washed in water, the cohesive mass that remains is gluten
We propose to use a one-bead-per-residue coarse-grained Dynamic Structure-Based (DSB) model [9, 10] that is a a generalization of the structure-based models to the case of the intrinsically disordered proteins
Our molecular dynamics model is described in details in ref
Summary
When a dough from the wheat flour is gently washed in water, the cohesive mass that remains is gluten. Seed storage proteins constitute over 80% of this mass [1]. The computer resources were supported by the PL-GRID infrastructure (plgrid.pl). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript
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