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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.

SUBMITTER: Masella M

PROVIDER: S-EPMC10551911 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Chitosan Polysaccharides from a Polarizable Multiscale Approach.

Masella Michel M Léonforté Fabien F

ACS omega 20230920 39

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 <i>all atom</i> force field to model solutes and on a polarizable solvent coarse grained approach. Force field parameters are assigned only from quantum chemistry <i>ab initio</i> data. We simulate chitosan monomer units, dimers and 50-long chains. Regarding ...[more]

PMID: 37810703

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