Computational Modelling Group

James Graham

Postgraduate Research Student
Electronics and Computer Science (FPAS)
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I am currently studying for a PhD with the Institute for Complex Systems Simulation and Department of Chemistry, supervised by Prof Jonathan Essex and Dr Syma Khalid. I graduated from the University of Bath in 2013 with an MChem in Chemistry for Drug Discovery with a year in industry working as a synthetic at the GlaxoSmithKline Medicines Research Centre in Stevenage.

My primary research project is parametrising a coarse-grained (CG) molecular mechanics model of lipopolysaccharide (LPS) in order to improve the performance of simulations of bacterial membranes. This is developing on the ELBA force field created in the Essex group for modelling membrane lipids with explicit electrostatics. As part of the project I am developing a software tool to automate the creation of CG models of diverse biological molecules.