238-Pos Board # B112

Simulations of Bacterial Outer Membrane Proteins: Towards an e-Outer Membrane

Marc Baaden¹, Mark S.P. Sansom¹, Peter Bond¹, Katherine Cox¹, Sundeep Deol¹, Jose Faraldo-Gomez¹, Christoph Meier¹

¹University of Oxford, Rex Richards Building, South Parks Rd., Oxford, OX1 3QU United Kingdom

High resolution structures are known for ca. 20 bacterial outer membrane proteins (OMPs). These OMPs, based upon a β-barrel architecture, embrace a range of functions including: pores, transporters, recognition proteins and enzymes. OMPs are amenable to molecular dynamics (MD) simulations, enabling us to probe their multi-nanosecond timescale dynamics when embedded in lipid bilayers. We propose that MD simulations can be used to generate models of bacterial membranes containing multiple OMPs, thus helping us to explore emergent higher order properties of these membranes. We have performed nanosecond MD simulations on a range of OMPs, including: OmpA, OpcA, OmpT, OMPLA, FhuA and FepA. As a case study we present simulation studies of the structural dynamics of OmpA vs. environment. These reveal that subtle changes in dynamics can explain the relationship between crystal structure (a closed pore) and functional measurements (an open pore). We document progress towards a database of OMP simulations (e-Outer Membrane).