title: Computational study of polymorphic structures of α- and β- chitin and chitosan in aqueous solution.
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.
authors.affiliation: Laboratory of Crystallography and Computational Chemistry, Chemistry Institute, Federal University of Uberlândia-UFU, Av. João Naves de Ávila, 2121, Santa Mônica, Uberlândia, MG 38400-902, Brazil.
authors.forename: Roberto Ribeiro
authors.initials: RR
authors.lastname: Faria
authors.affiliation: Laboratory of Crystallography and Computational Chemistry, Chemistry Institute, Federal University of Uberlândia-UFU, Av. João Naves de Ávila, 2121, Santa Mônica, Uberlândia, MG 38400-902, Brazil.
authors.forename: Renan Faria
authors.initials: RF
authors.lastname: Guerra
authors.affiliation: Laboratory of Crystallography and Computational Chemistry, Chemistry Institute, Federal University of Uberlândia-UFU, Av. João Naves de Ávila, 2121, Santa Mônica, Uberlândia, MG 38400-902, Brazil.
authors.forename: Lourival Rodrigues
authors.initials: LR
authors.lastname: de Sousa Neto
authors.affiliation: Federal Institute of Education, Science and Technology of Triângulo Mineiro-IFTM, Blanche Galassi Street, 150, Morada da Colina, 38411-104, Uberlândia, MG 38400-902, Brazil.
authors.forename: Luiz Frederico
authors.initials: LF
authors.lastname: Motta
authors.affiliation: Laboratory of Crystallography and Computational Chemistry, Chemistry Institute, Federal University of Uberlândia-UFU, Av. João Naves de Ávila, 2121, Santa Mônica, Uberlândia, MG 38400-902, Brazil. Electronic address: eduardofranca@iqufu.ufu.br.
authors.forename: Eduardo de Faria
authors.initials: Ede F
authors.lastname: Franca
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D002686:Chitin / Q000737:chemistry*; D048271:Chitosan / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D012996:Solutions; D013237:Stereoisomerism; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water; D002686:Chitin; D048271:Chitosan
keywords: Chitin; Chitosan; Molecular dynamics simulation; Nanoparticles; Polymorphic forms