Atomistic simulation and modeling of active membrane transport (P25*)

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The mechanisms of FoF1 ATP synthase and of the ABC transporter TmrAB will be studied by molecular simulations and modeling. The central questions are how protons are taken up and released by the Fo motor of ATP synthase, how this drives the rotary motor, and how the Fo and F1 motors are coupled. For TmrAB, substrate binding and its coupling to the nucleotide-binding domains will be studied, as well as the functional conformational changes during a transport cycle.