Computational Modelling Group

The mysteries of Braun's Lipoprotein.

Research Team
Alister Boags
Syma Khalid

An image of the result of 20 nanoseconds of production molecular dynamics in a system containing Braun's Lipoprotein.

Braun's lipoprotein (BLP) is the most prevalent lipoprotein in the cell membrane of the gram negative bacterium E.coli, it has long been assumed that this protein is responsible for the structural integrity of the cell membrane, due the the interactions present between the lipoprotein, cell wall and outer bacterial membrane. This molecule exists as a trimer in two forms in the cells, a bound and an unbound form in a ratio of approximately 1:2, where the bound form is covalently linked to the cell wall of the bacterium, and the unbound form is present in the outer cell membrane.

Given advancements in the field of molecular dynamics, particular in the area of membrane study, a logical step would be to attempt to understand the interactions of the this molecule, as it must have an important role in the crowded periplasmic environment, rather than just the assumption that it merely pins the outer membrane to the cell wall.

The aim of this project is to study the interactions of the bound BLP in a system that contains other membrane proteins that have previously been studied using molecular dynamics. Due to the need to construct a new model of the cell wall such that it is a 2D infinite polymer, along with the large number of particles that are present in the atomistic simulations involved necessitates the use of the Iridis computational cluster.


Life sciences simulation: Biomolecular simulations