PhD project: Combining neutron reflectivity experiments with coarse-grained molecular dynamic simulations: a synergistic approach to investigate bacterial membrane proteins

Project description

In this project the reflection of neutrons from  lipid bilayers suspended beneath the air/water interface of a Langmuir trough will be used to provide an experimental platform with which to investigate the behaviour of   membrane proteins  in bacterial membranes. This model  bilayer setup, which has been developed by a current PhD student 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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