Computational Modelling Group

OMSys Towards a system model of a bacterial outer membrane

1st November 2009
Syma Khalid

project overview

In this project we aim to develop a model of a bacterial outer membrane (OM), linking biomolecular simulations through to computational systems biology approaches. Such an approach to modelling an OM must be multi-scale i.e. it must embrace a number of levels: (i) atomistic level modelling of protein/ligand interactions; (ii) coarse-grained modelling of both outer membrane proteins and lipoproteins and of their lipopolysaccharide/phospholipid/peptidoglycan environment; and (iii) higher level e.g. agent-based modelling of the interplay of multiple components within the OM as a whole. The different levels of description will be integrated to enable predictive modelling of bacterial OMs in order to explore the roles of OM changes in e.g. antibiotic resistance and envelope stress responses.


Life sciences simulation: Systems biology

Simulation software: Gromacs

Visualisation and data handling software: Xmgrace

Computational platforms: HECToR, HPCx, Iridis, Linux, Mac OS X