Associate Professor Syma Khalid, School of Chemistry, University of Southampton, UK

Multi Scale Simulations of Bacterial Membranes: The Complexity is Important

There is an urgent need to develop novel antibiotics to counter the growing problem of bacterial resistance to currently used antibiotics. To do so rationally we must first understand how the bacteria are protected and what controls the movement of chemicals in and out of their cells. Molecular Dynamics simulations offer a route to do this, IF we can get the details right. Gram-negative bacteria are protected by a surprisingly complex cell envelope that forms a protective barrier around the cells, and control the influx and efflux of solutes via various routes. It is a crowded environment composed of many lipid types and is host to a range of different native proteins.

Despite this inherent complexity of the in vivo systems, for various reasons including computational feasibility, in silico studies have tended to focus on much simpler systems. To address this, we have been working towards adding the biological complexity to membrane models. I will present our recent progress on developing atomistic and coarse grain models for molecular dynamics simulations of biologically relevant bacterial membranes.