The common consensus of primary plant cell wall is that, cellulose microfibril (CMF) is largely coated with hemicellulose, and xyloglycan (XyG) is the major hemicellulose in dicot and non-graminaceous monocot. The knowledge of XyG-CMF interaction obviously will enlighten the understanding of structural roles that these cell wall constituents play. With computer modeling, we compared the binding of three XyG models, (XXXG)3, (XXLG)3, and (XXFG)3, to CMF. Our results indicated that the interaction is mostly driven by van der Waals interactions. Therefore, the strongest binding occurs for (XXXG)3 when it adopts a flat conformation that complements CMF hydrophobic surface. Recently it has been proposed that the strong interaction in a tightly bound CMF-XyG-CMF motif is mechanically important for plant cell wall structure. To test this hypothesis, such a model was built and one CMF was pulled apart with steered molecular dynamics (SMD) simulations. Results were discussed to shed light on the mechanics implication of such a motif in plant cell wall.

Interaction of xyloglucan and cellulose microfibril and its mechanical significance

245th National Meeting (2013)

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