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

被引：31

作者：

Faria, Roberto Ribeiro ^{[1
]}

Guerra, Renan Faria ^{[1
]}

de Sousa Neto, Lourival Rodrigues ^{[1
]}

Motta, Luiz Frederico ^{[2
]}

Franca, Eduardo de Faria ^{[1
]}

机构：

[1] Univ Fed Uberlandia, Inst Chem, Lab Crystallog & Computat Chem, Av Joao Naves de Avila 2121, BR-38400902 Uberlandia, MG, Brazil

[2] Fed Inst Educ Sci & Technol Triangulo Mineiro IFT, Blanche Galassi St,150 Morada Colina, BR-38400902 Uberlandia, MG, Brazil

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2016年 / 63卷

关键词：

Chitin; Chitosan; Polymorphic forms; Nanoparticles; Molecular dynamics simulation; MOLECULAR-DYNAMICS; POLYSACCHARIDES; ACETYLATION; DEACETYLATION; SIMULATIONS; EXTRACTION; WEIGHT; FIELD; TERM;

D O I：

10.1016/j.jmgm.2015.11.001

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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. (C) 2015 Elsevier Inc. All rights reserved.

引用

页码：78 / 84

页数：7

共 43 条

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