PhD project: Combining neutron reflectivity experiments with coarse-grained molecular dynamic simulations: a synergistic approach to determining the structure and dynamics of bacterial membranes

Project description

In this project the reflection of neutrons from floating lipid bilayers will be used to provide an experimental platform with which to investigate the interaction of proteins and peptides relevant to life and death in bacteria, with bacterial membranes. The floating bilayer setup, which has been refined by our collaborator at the Institut Laue Langevin in Grenoble provides an experimental realization of the bilayer geometry used in atomistic and coarse-grained molecular dynamics simulations of membranes. To date, the potential synergy between these two approaches has not been exploited. The neutron reflectivity measurement could be used as a constraint on the tuning of the force-field used in the molecular dynamics simulations and the molecular dynamics simulations could be used to guide the fitting of the experimental reflectivity data. This project will address this, by developing a synergistic approach that combines the two techniques. The project would involve experimental work at the Institut Laue Langevin, ISIS (the UK's spallation neutron source), running simulations and writing the necessary code to facilitate this new approach.

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