Abstracts Book - IMRC 2018

• SB2-P024
MODELLING OF THERMODYNAMIC PROPERTIES IN CHITOSAN
AND CHITIN POLYMERS: EFFECT OF MOLECULAR WEIGHT
Gloria Arévalo Sánchez 1 , Roberto López Rendón 1 , Inocencio Higuera Ciapra 2 , Javier Hernández
Martínez 3 , Evelin Martínez Benavides 2
1
Universidad Autónoma del Estado de México, Física, Mexico. 2 Centro de Investigación y
Asistencia en Tecnología y Diseño del Estado de Jalisco, Polímeros, Mexico. 3 Universidad
Veracruzana, Química, Mexico.
Oligomers and polymers of chitin and chitosan are homo-polymers or heteropolymers
of two monosaccharides [β-(1-4)-2-acetamido-2-deoxy-D-glucose
(GlcNAc); and β-(1-4)-2-amino-2-deoxy-D-glucose (GlcN)], which are joined by
glycosidic linkage. Oligosaccharides are generally defined as carbohydrate
polymers containing a few monomers residues. The borderline between
oligosaccharides and polysaccharides is not price. Glucosamine is one of the
most abundant monosaccharides in nature. Due to their greater solubility in
water and contaminants, these polymers have several technological
applications such as the food industry, cosmetics, pharmaceutical, just to
mention a few. At the moment diverse theoretical and experimental studies are
realized to potentialize their applications. In this work molecular dynamics
simulations were performed for the study of the thermodynamic and structural
properties in polymers of 10, 25, 35 and 50 monomers of GlcNac (deacetylated
and acetylated) in solution aqueous at 300 K. A modified Charmm forces fields
[1] were used for the deacetylated chain and Charmm 36 force fields[2] were
use for the acetylated chain. The formation of hydrogen bonds, both intra- and
intermolecular forces, the functions of radial distribution, the radius of gyration,
the mean square displacement, among other properties were analyzed. These
results are compared with experimental studies conducted in our research
group [3].
Reference:
[1] Carlos H. Borca and Carlos A. Arango. Molecular Dynamics of a Water-
Absorbent Nano-Scale Material Based on Chitosan. The Journal of Physical
Chemistry B, 2016, 120 (15), pp 3754–3765
[2] pyranose monosaccharides. Guvench, O., Greene, S.N., Kamath, G., Brady,
J.W., Venable, R.M., Pastor, R.W., MacKerell, Jr., A.D. Additive empirical force
field for hexopyranose monosaccharides, Journal of Computational Chemistry,