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

Autor: Faria RR; 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., Guerra RF; 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., de Sousa Neto LR; 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., Motta LF; 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., Franca Ede F; 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.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2016 Jan; Vol. 63, pp. 78-84. Date of Electronic Publication: 2015 Nov 05.
DOI: 10.1016/j.jmgm.2015.11.001
Abstrakt: 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.
(Copyright © 2015 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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