Computational study of polymorphic structures of α- and β- chitin and chitosan in aqueous solution

J Mol Graph Model. 2016 Jan:63:78-84. doi: 10.1016/j.jmgm.2015.11.001. Epub 2015 Nov 5.

Abstract

Chitin is a natural biopolymer and the second most abundant after cellulose. This polysaccharide can be found in the biomass in different polymorphic forms. Chitosan is one of the most important derivatives obtained from the deacetylation of chitin. In this work, Molecular Dynamics simulations of chitin and chitosan nanoparticles enabled us to evaluate their different conformation and solubility properties. The Molecular Dynamics simulations show that the arrangement of the chains of chitin and chitosan significantly affects the structural behavior of these biopolymers in aqueous solution.

Keywords: Chitin; Chitosan; Molecular dynamics simulation; Nanoparticles; Polymorphic forms.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbohydrate Conformation
  • Carbohydrate Sequence
  • Chitin / chemistry*
  • Chitosan / chemistry*
  • Molecular Dynamics Simulation*
  • Molecular Sequence Data
  • Solutions
  • Stereoisomerism
  • Thermodynamics
  • Water / chemistry*

Substances

  • Solutions
  • Water
  • Chitin
  • Chitosan