Mechanism of the Primary Charge Transfer Reaction in the Cytochrome bc₁ Complex.

ABSTRACT: The bc₁ complex is a critical enzyme for the ATP production in photosynthesis and cellular respiration. Its biochemical function relies on the so-called Q-cycle, which is well established and operates via quinol substrates that bind inside the protein complex. Despite decades of research, the quinol-protein interaction, which initiates the Q-cycle, has not yet been completely described. Furthermore, the initial charge transfer reactions of the Q-cycle lack a physical description. The present investigation utilizes classical molecular dynamics simulations in tandem with quantum density functional theory calculations, to provide a complete and consistent quantitative description of the primary events that occur within the bc₁ complex upon quinol binding. In particular,

SUBMITTER: Barragan AM 

PROVIDER: S-EPMC5721205 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature