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

• Published in: Journal of molecular graphics & modelling Vol. 63; pp. 78 - 84
• Main Authors: Faria, Roberto Ribeiro, Guerra, Renan Faria, de Sousa Neto, Lourival Rodrigues, Motta, Luiz Frederico, Franca, Eduardo de Faria
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.01.2016
• Subjects: Aqueous solutions; Biopolymers; Carbohydrate Conformation; Carbohydrate Sequence; Chitin; Chitin - chemistry; Chitosan; Chitosan - chemistry; Computer simulation; Derivatives; Molecular dynamics; Molecular Dynamics Simulation; Molecular Sequence Data; Nanoparticles; Polymorphic forms; Solutions; Stereoisomerism; Thermodynamics; Water - chemistry; Nanoparticles; Chitin; Chitosan; Molecular dynamics simulation; Polymorphic forms
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2015.11.001

Effect of polysaccharide chain orientation in conformation and aggregation state of chitin and chitosan structures in water. [Display omitted] •Molecular Dynamics simulations were performed for the α and β structures of chitin and chitosan.•The α and β chitin nanoparticles swell differently in water.•α-chitin have more conformation stability in water.•The α and β Chitosan structures have same behavior in solution.•In β-chitosan, the parallel orientation of polysaccharide chains favors electrostatic interactions. 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.