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

FoF1 ATP合酶和ABC转运体TmrAB的机制将通过分子模拟和建模进行研究。核心问题是质子是如何被ATP合酶的Fo马达吸收和释放的，它是如何驱动旋转马达的，以及Fo和F1马达是如何耦合的。对于TmrAB，将研究底物结合及其与核苷酸结合结构域的偶联，以及在运输周期中的功能构象变化。

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.