Session: General Poster:

Molecular dynamics simulations allow complex systems to be quantified and visualized in atomic detail. In particular, this method can be used to predict the interactions and rationalize the mobility of ions in systems with pores, channels, or complex solvents. Systems incorporating proteins and polysaccharides within such a simulation system can help make advances in biomaterial research by furthering the knowledge and understanding of the relationship between the morphology and ionic conductivity. The goal of this project is to use a biphasic crystalline system to better understand the intermolecular properties within protein chains and polysaccharide composites. This will be achieved by studying each component of the composites individually, as well as studying the solvent. Understanding the characteristics of the solvent will aid with insight into the interactions within the system as other elements are incorporated into the molecular model. Here, the polysaccharide, cellulose, will be simulated and different regions of the morphology including amorphous and crystalline areas that contribute to the diffusivity of ions will be observed and analyzed. As the project progresses, the incorporation of the protein silk will be studied to better understand the ion mobility in protein and polysaccharide composites. Each component of the composites will be studied individually, as well as the solvent. Previously published experimental work suggests that the percentages of protein secondary structure contributes to not only the morphology of the system, but also the ionic conductivity. The results of this project will help to give insight and provide guidance for controlling the morphology and ion conductivity of protein-polysaccharide composite systems, as a function of the fabrication method. Furthermore, via CHARMM-GUI, the generation of complex molecular dynamics (MD) simulation systems of biological components to relate morphology and ion conductivity will be utilized.

Guillaume Lamoureux

Associate Professor, Rutgers University - Camden

Appearances