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Published on: May 25, 2012
Chitosan Polysaccharides from a Polarizable Multiscale Approach
Michel Masella1, Fabien Léonforté2
1Laboratoire de Biologie Bioénergétique, Métalloprotéines et Stress, Service de Bioénergétique, Biologie Structurale et Mécanismes, Institut Joliot, CEA Saclay, Gif sur Yvette Cedex F-91191, France.
Abstract:
We report simulations of chitosan polysaccharides in the aqueous phase, at infinite dilute conditions and zero ionic strength. Those simulations are performed by means of a polarizable multiscale modeling scheme that relies on a polarizable all atom force field to model solutes and on a polarizable solvent coarse grained approach. Force field parameters are assigned only from quantum chemistry ab initio data. We simulate chitosan monomer units, dimers and 50-long chains. Regarding the 50-long chains we simulate three sets of ten randomly built chain replica at three different pH conditions (corresponding to different chain protonation states, the chain degree of deacetylation is 85%). Our simulations show the persistence length of 50-long chitosan chains at strong acidic conditions (pH <5) to be 24 ± 2 nm (at weak/negligible ionic strength conditions), and to be 1 order of magnitude shorter at usual pH conditions. Our simulation data support the most recent simulation and experimental studies devoted to chitosan polysaccharides in the aqueous phase.
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