Modeling the Bacterial Copper Transport Efflux Pump

Fatemeh Khalili-Araghi, University of Illinois at Chicago

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Gram-negative bacteria such as E. coli utilize a tripartite complex system to expel toxic chemicals and antibiotics directly out of the cell. The efflux system—consisting of an inner membrane transporter, an outer membrane channel, and a fusion protein connecting the two membrane domains—uses the proton motive force to extrude toxic metal ions such as Cu+ and Ag+ out of the cell. Structural components of this heavy-metal efflux system have been identified in various conformations representing the initial processes of ion binding and occlusion. We will use molecular dynamics simulations to study the transport cycle of the heavy-metal efflux system CusCBA and identify the structural elements that are involved in the process. Atomistic simulations of the transition pathway in such large systems are only feasible by the high number of cores available at Blue Waters.