ArticlePloS one2017
An accurate coarse-grained model for chitosan polysaccharides in aqueous solution.
Article in PloS one, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations.Molecules (Basel, Switzerland) · 2024Article
- Chitosan Polysaccharides from a Polarizable Multiscale Approach.ACS omega · 2023Article
- Biocompatible Macroion/Growth Factor Assemblies for Medical Applications.Biomolecules · 2023Review
- Article
- Systematic Structural Characterization of Chitooligosaccharides Enabled by Automated Glycan Assembly.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Recent Advances in Coarse-Grained Models for Biomolecules and Their Applications.International journal of molecular sciences · 2019Review
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Authors and funding
2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Computational models can provide detailed information about molecular conformations and interactions in solution, which is currently inaccessible by other means in many cases. Here we describe an efficient and precise coarse-grained model for long polysaccharides in aqueous solution at different physico-chemical conditions such as pH and ionic strength. The Model is carefully constructed based on all-atom simulations of small saccharides and metadynamics sampling of the dihedral angles in the glycosidic links, which represent the most flexible degrees of freedom of the polysaccharides. The model is validated against experimental data for Chitosan molecules in solution with various degree of deacetylation, and is shown to closely reproduce the available experimental data. For long polymers, subtle differences of the free energy maps of the glycosidic links are found to significantly affect the measurable polymer properties. Therefore, for titratable monomers the free energy maps of the corresponding links are updated according to the current charge of the monomers. We then characterize the microscopic and mesoscopic structural properties of large chitosan polysaccharides in solution for a wide range of solvent pH and ionic strength, and investigate the effect of polymer length and degree and pattern of deacetylation on the polymer properties.
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