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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.
ACS Omega
|October 9, 2023
Summary
Simulations reveal chitosan polysaccharide chains are long and rigid in acidic conditions but shorten significantly at neutral pH. This research aids understanding of chitosan behavior in aqueous environments.
Area of Science:
- Polymer Science
- Computational Chemistry
- Biophysics
Background:
- Chitosan polysaccharides are versatile biopolymers with applications in various fields.
- Understanding chitosan's conformational behavior in aqueous solutions is crucial for its effective utilization.
- Previous studies have explored chitosan properties, but detailed simulation data on chain conformation under varying pH remain limited.
Purpose of the Study:
- To simulate chitosan polysaccharides in aqueous phase under infinite dilute conditions and zero ionic strength.
- To investigate the effect of pH on chitosan chain conformation, specifically its persistence length.
- To validate simulation methodologies against existing experimental and computational data.
Main Methods:
- Utilized a polarizable multiscale modeling scheme.
- Employed a polarizable all-atom force field for solutes and a polarizable coarse-grained solvent model.
- Derived force field parameters from quantum chemistry ab initio data.
- Simulated chitosan monomer units, dimers, and 50-monomer length chains at three pH conditions (85% deacetylation).
Main Results:
- Determined the persistence length of 50-monomer chitosan chains at strong acidic conditions (pH < 5) to be 24 ± 2 nm.
- Observed a persistence length approximately one order of magnitude shorter at usual pH conditions.
- Simulated data align with recent experimental and computational findings on chitosan.
Conclusions:
- Chitosan chain conformation is highly pH-dependent, exhibiting significant rigidity in acidic environments.
- The employed multiscale modeling approach accurately captures chitosan behavior in aqueous solutions.
- Findings provide valuable insights for designing chitosan-based materials and predicting their performance in different pH conditions.
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