Modélisation gros grain de macromolécules végétales : champ de force paramétré par dynamique moléculaire et application à des assemblages cellulose-xylane

Abstract : Nowadays, the understanding of plant cell walls' structure-properties relationship leans more and more on the use of molecular modeling approaches and of molecular dynamics in particular. To date, numerical weight of such an approach is usually out of the reach of available computing power if the atomic scale is used. As a consequence, building approximate methods is of crucial importance to perform numerical simulation of realistic supramolecular systems. Within the framework of this PhD, a “coarse grain” molecular dynamics model was built at plant cell wall macromolecule monomer's scale, it's parameters being fixed with the help of atom-scale molecular dynamics simulations. Then, several numerical studies were carried out: a single xylan chain was adsorbed on a crystalline cellulose surface, a single xylan chain was pulled from a crystalline cellulose surface with the help of the tip of an AFM cantilever, an amorphous xylan phase was adsorbed on a cellulose surface and an amorphous xylan phase was adsorbed on a cellulose crystal, which three surfaces were exposed. Local structuring effects were observed.
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Liang Li. Modélisation gros grain de macromolécules végétales : champ de force paramétré par dynamique moléculaire et application à des assemblages cellulose-xylane. Biotechnologies. AgroParisTech, 2013. Français. ⟨NNT : 2013AGPT0087⟩. ⟨tel-01137208⟩

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