Revisiting the electron transfer pathways between amicyanin and cytochrome <i>c</i> from a theoretical perspective

The phenomenon of electron transfer between cytochrome <i>c</i> and amicyanin is a prevalent chemical process found in biological systems. In this study, we used MD simulation to explore the dynamic conformational changes and studied the possibilities of different electron transport pathways. Along with DFT computations, we employed the non-equilibrium green function for identifying electron transport channels within the system. The role of water molecules is also significant in tailoring the pathways. The research results prove that it is impossible to establish specific electron transport channels between the iron atom of cytochrome and the copper of amicyanin. Multiple paths are feasible, as the electron density of states varies with residual fluctuations.