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Journal Articles ACS Omega Year : 2023

Chitosan polysaccharides from a polarizable multiscale approach

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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Dates and versions

hal-04215458 , version 1 (22-09-2023)

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Attribution - NonCommercial - NoDerivatives

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Michel Masella, Fabien Léonforté. Chitosan polysaccharides from a polarizable multiscale approach. ACS Omega, In press, ⟨10.1021/acsomega.3c01584⟩. ⟨hal-04215458⟩
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