发表机构
University of Lille; Institut d’Électronique, de Microélectronique et de Nanotechnologie (IEMN CNRS UMR8520); Department of Chemical Systems Engineering, University of Tokyo; Unité de Glycobiologie Structurale et Fonctionnelle (UGSF CNRS UMR8576); CNRS; Centrale Lille; Univ. Polytechnique Hauts-de-France（里尔大学; 电子、微电子和纳米技术研究所; 东京大学化学系统工程系; 结构与功能糖生物学单元; 法国国家科学研究中心; 里尔中央理工学院; 上法兰西工业大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
研究生物系统中分子内电子传输，通过林德布拉德方程扩展量子力学模型到氧化还原中心长链，探索物理参数，关注电子与蛋白质浴热和熵传递，明确表征电子电流等，展现多域蛋白质结构电子输运关键特征。
AI 中文摘要
在生物系统中，分子内电子传输通常根据马库斯和霍普菲尔德的半经典速率理论结合经典泡利型主方程，被描述为扩散跳跃过程。然而，非平凡量子力学效应在某些生物分子过程的传输动力学中可能发挥功能性作用，这一可能性已引起越来越多关注。在此，我们通过林德布拉德方程将开放系统动力学的量子力学模型扩展到一个关键生物组件，即基于铁硫簇或血红素基团的氧化还原中心长链，其在许多生物有机体中广泛存在并实现细胞呼吸。这种方法能探索广泛物理参数，展现这些多域蛋白质结构中电子输运的关键特征。我们特别关注电子与蛋白质浴之间的热和熵传递，这构成了模型物理现实性的一个基准。还明确表征了电子电流、平均转移时间和传输过程的相对效率。
英文摘要
Intramolecular electron transport in biological systems is typically described as a diffusive hopping process, according to the semi-classical rate theories of Marcus and Hopfield combined with classical Pauli-type master equations. However, the possibility that non-trivial quantum mechanical effects could play a functional role in the transport dynamics in certain biomolecular processes has attracted increasing attention. Here, we extend the quantum mechanical model of open system dynamics by the Lindblad equation to a key biological component, the long chains of redox centers based on iron-sulfur clusters or heme groups that are widespread in many biological organisms, where they realize the cellular respiration. This approach allows to explore a wide range of physical parameters, showing key features of electron transport in these multi-domain protein structures. We pay particular attention to heat and entropy transfer between the electrons and the protein bath, which constitutes a benchmark of physical realism for the models. Electron currents, average transfer times and relative efficiency of the transport process are also explicitly characterized.
Comments18 pages, 5 figures, 2 Appendices
