Computational Bioenergetics of Respiratory Complexes

Respiratory complex I, also known as NADH dehydrogenase, is the entry point of electrons into the mitochondrial electron transport chain, playing a crucial role in cellular respiration and energy production. Here I will delve into the intricate molecular mechanisms governing proton reactions and pumping within this complex. I will show how structural dynamics, internal hydration and the transmembrane eletrochemical potential interact with the membrane-bound protein subunits and the Q-chamber, the site where the substrate coenzyme Q binds, to orchestrate proton translocation. Additionally, I will discuss implications of these findings to understand mitochondrial dysfunction and therapeutic strategies.