Computational modelling of nanostructures designed to mimic ion-selective biological channels

Using advanced computational tools, this project aims to design artificial ion channels from synthetic nanotubes, examine their stability in the cell membrane, and determine suitable blocker molecules. Synthetic nanotubes that selectively conduct water molecules, positively charged ions or negatively charged ions have the ability to broadly mimic biological ion channels. These nanoscale pores could lead to a host of products, such as antimicrobial agents and drugs to combat certain human diseases, ultra-sensitive biosensors and water purification devices. The project will facilitate future experimental work by detailing the optimal nanotube design for selectivity in terms of material, radius, length and chemical functionalization.