Computational modelling of phospholipids in plasma membranes

The purpose of this project is to investigate if the constituent of phospholipids in plasma membranes effects the cell's interactions with graphene. Researchers have shown that vertically grown graphene flakes are effective in killing bacteria whilst keeping mammalian cells intact. However, the mechanism behind this phenomena is not known, and is at the same time difficult to measure experimentally. Therefore we choose density functional theory as a tool with the goal to enhance the understanding. The project started off by creation of a library of single phospholipids. These were further used to analyze the bonding between different phospholipids and their interaction with graphene. Calculations show that the most abundant phospholipids in human cells have stronger bonding to each other, compared to bacterial phospholipids. The composition of phospholipids may therefore be an important factor to the robustness of microorganisms and their response to graphene flakes.