Computational Modeling of Proteins and Materials

The Khalili-Araghi group at UIC studies structural and functional properties of membrane proteins, in particular ion channels. We use computer simulations, in particular molecular dynamics simulations to look at the protein function. Our recent paper in JGP describes the paracellular transport process of claudin pores and how structural features of the pore controls its ion selectivity.  Read more …

In addition, we study thermal and structural properties of two dimensional materials and their interfacial properties with various electrolytes. Our recent paper in Nature describes how the molecular arrangement of ions in a Li-Oxygen battery controls its performance. Read more …