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，可以在生命之树的所有分支中找到。在生物系统中，作为过量电荷定位中心的载流子被捕获并在辅因子之间进行跳变输运。将蛋白质和辅因子的复杂聚集体中的相互作用减少到可以使用理论物理和化学方法处理的少位点模型是生物电荷转移的核心问题之一。作为研究单元“降低非平衡系统的复杂性”的一部分，我们的目标是计算和理解在非平衡条件下（如外场和电荷源）通过蛋白质的电子传输。在这里，通过膜和纳米结构的运输通常发生在远离平衡和超出线性响应的情况下。我们计划使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。所得到的模型将由基尔霍夫的电压和电流方程和马斯特的电荷方程的组合来解决。经典输运方法将使用高阶量子输运方法进行持续验证。

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.