Abstracts Book - IMRC 2018

• SB2-P026
MOLECULAR SIMULATION OF THE IONIC EFFECT OF CHITOSAN
POLYMERS
Nanei Mazatl Maldonado Fiesco 1 , Javier Hernández Martínez 2 , Inocencio Higuera Ciapra 3 , Evelin
Martínez Benavides 3 , Roberto López Rendón 4
1
Universidad Autónoma del Estado de México, Física, Mexico. 2 Universidad Veracruzana,
Química, Mexico. 3 Centro de Investigación y Asistencia en Tecnología y Diseño del Estado de
Jalisco, Polímeros, Mexico. 4 Universidad Autónoma del Estado de Hidalgo, Física, Mexico.
Chitosan, also known as deacetylated chitin, is a linear polycationic
polysaccharide that is obtained partially deacetylating chitin. It is the element
that gives structure to the exoskeleton of insects, crustaceans (prawns and
crabs) and cell walls of fungi, it is also the second polysaccharide more abundant
after cellulose. Chitosan is a linear polysaccharide composed of randomly
distributed chains of D-glucosamine and N-acetyl-D-glucosamine. In this work,
simulations of glucosamine polymers are presented with the molecular
dynamics method to study the ionic effect between chitosan polymers. For this
purpose, three solutions of divalent salt (CaCl2, MgCl2 and ZnCl2) and a
monovalent salt (NaCl) were simulated. The intermolecular interactions were
evaluated via the radial distribution functions. The interactions that were
analyzed were: cation-cation, anion-anion, cation-anion, cation-polymer,
polymer-anion, water-cation, water-anion and water-polymer. The
concentrations of each salt were added in 0.5, 1.0, 1.5 and 2.0 M at 300 K
simulated for 500 ns. The effects on the structure of the polymer are discussed
and analyzed.
Acknowledgment:
This work was supported in part by CONACYT, M exico [Proyecto
FON.INST./44/2016]. All simulations reported in this work were performed at the
Supercomputer OLINKA located at the Laboratory of Molecular Bioengineering
at Multiscale (LMBM), at the Universidad Autónoma del Estado de México.
Keywords: Chitosan, Ion, Radial Distribution Functions
Presenting authors email: nmmaldonadof@gmail.com