Protein charge transport away from equilibrium

蛋白质中的电子转移是一种基本的生化反应，在生命树的所有分支上都可以找到。在生物系统中，电荷载流子被捕获，并在辅因子之间进行跳跃传输，作为过量电荷局域的中心。将蛋白质和辅因子复杂聚集体中的相互作用归结为可以用理论物理和化学方法处理的少位模型是生物电荷转移的核心问题之一。作为降低非平衡系统复杂性的研究单元的一部分，我们的目标是计算和理解非平衡条件下蛋白质中的电子传输，如外场和电荷源。在这里，通过膜和纳米结构的传输通常发生在远离平衡和超出线性响应区域的地方。我们计划利用介电理论和原子模拟将生物聚合物的复杂性降低到简单的模型。所得到的模型将通过电压和电流的基尔霍夫方程和电荷的主方程的组合来处理。经典的输运方法将利用高水平的量子输运方法不断得到验证。

Electron transfer in proteins is an essential biochemical reaction that can be found on all branches of the tree of life. In biological systems, charge carriers become trapped and undergo hopping transport between cofactors as the centres of excess charge localization.Reducing the interactions in the complex aggregates of proteins and cofactors to few-site models that can be treated using methods from theoretical physics and chemistry is one of the central problems of biological charge transfer.As part of the research unit 'Reducing complexity of nonequilibrium systems', we aim at computing and understanding electron transport through proteins under nonequilibrium conditions such as external fields and sources of charge. Here, transport through membranes and nanostructures usually occurs far from equilibrium and beyond the linear response regime. We plan to reduce the complexity of the biopolymers to simple models using dielectric theory and atomistic simulations. The resulting models will be addressed by a combination of Kirchhoff's equations for the voltages and currents and Master equations for the charges. The classical transport methods will be continuously validated employing high-level quantum transport approaches.