Quantum mechanical analysis of excitation energy transfer couplings in photosystem II.

ABSTRACT: We evaluated excitation energy transfer (EET) coupling (J) between all pairs of chlorophylls (Chls) and pheophytins (Pheos) in the protein environment of photosystem II based on the time-dependent density functional theory with a quantum mechanical/molecular mechanics approach. In the reaction center, the EET coupling between Chls P_D1 and P_D2 is weaker (|J(P_D1/P_D2)| = 79 cm^-1), irrespective of a short edge-to-edge distance of 3.6 Å (Mg-to-Mg distance of 8.1 Å), than the couplings between P_D1 and the accessory Chl_D1 (|J(P_D1/Chl_D2)| = 104 cm^-1) and between P_D2 and Chl_D2 (|J(P_D2/Chl_D1)| = 101 cm^-1), suggesting that P_D1

SUBMITTER: Saito K 

PROVIDER: S-EPMC9941724 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature