An accurate coarse-grained model for chitosan polysaccharides in aqueous solution.

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,

SUBMITTER: Tsereteli L 

PROVIDER: S-EPMC5521771 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature