Karleena Rybacki ‘21
Major: Computational and Integrative Biology
Title of Project: Understanding the Ion Mobility of Cellulose 1-β by Molecular Dynamic Simulations

Faculty Mentors: Dr. Guillaume Lamoureux, Associate Professor of Chemistry, and Dr. David Salas-de la Cruz, Associate Professor of Chemistry



Molecular dynamics simulations allow complex systems to be quantified and visualized in atomic detail. 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. This method can be used to predict the interactions and rationalize the mobility of ions in systems with pores, channels, or complex solvents. 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. The polysaccharide, cellulose 1-β, will be simulated and different regions of the morphology that contribute to the diffusivity of ions will be observed and analyzed. As the project progresses, the incorporation of the protein, silk into the system will be studied to better understand the ion mobility in protein and polysaccharide composites.


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