电子驱动质子跨脂膜转移的静电模型
Electrostatic models of electron-driven proton transfer across a lipid membrane
摘要：
我们提出了两种模型的电子驱动的质子上坡跨脂质膜的运输，与电子能量转换为质子梯度通过静电相互作用。在第一个模型中，与线粒体内膜中的细胞色素c氧化酶复合物相关，与电子占据的位点的静电耦合降低了质子结合位点的能级，使得质子转移成为可能。在第二个模型中，大致描述了E.在大肠杆菌中，一个电子将质子从膜的负侧置换到穿梭体，穿梭体随后穿过膜扩散并将质子卸载到其正侧。我们表明，这两种模型可以用相同的方法来描述，这可以显着简化，如果系统被分成几个集群，每个集群内的强库仑相互作用和它们之间的弱传输耦合。我们推导并求解了电子和质子产生/湮灭算子的运动方程，同时考虑到适当的库仑项，隧道耦合，以及与环境的相互作用。对于第二个模型，这些方程的运动共同解决了一个朗之万型方程的梭子位置。我们得到的电子和质子电流的表达式，并确定其依赖于电子和质子的电压建立，现场充电能量，重组能量，温度和其他系统参数。我们发现，在我们的模型中的量子产率可以高达100%，功率转换效率可以达到35%。
英文摘要：
We present two models for electron-driven uphill proton transport across lipid membranes, with the electron energy converted to the proton gradient via the electrostatic interaction. In the first model, associated with the cytochrome c oxidase complex in the inner mitochondria membranes, the electrostatic coupling to the site occupied by an electron lowers the energy level of the proton-binding site, making the proton transfer possible. In the second model, roughly describing the redox loop in a nitrate respiration of E. coli bacteria, an electron displaces a proton from the negative side of the membrane to a shuttle, which subsequently diffuses across the membrane and unloads the proton to its positive side. We show that both models can be described by the same approach, which can be significantly simplified if the system is separated into several clusters, with strong Coulomb interaction inside each cluster and weak transfer couplings between them. We derive and solve the equations of motion for the electron and proton creation/annihilation operators, taking into account the appropriate Coulomb terms, tunnel couplings, and the interaction with the environment. For the second model, these equations of motion are solved jointly with a Langevin-type equation for the shuttle position. We obtain expressions for the electron and proton currents and determine their dependence on the electron and proton voltage build-ups, on-site charging energies, reorganization energies, temperature, and other system parameters. We show that the quantum yield in our models can be up to 100% and the power-conversion efficiency can reach 35%.
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