Thermal site energy fluctuations in photosystem I: new insights from MD/QM/MM calculations.

ABSTRACT: Cyanobacterial photosystem I (PSI) is one of the most efficient photosynthetic machineries found in nature. Due to the large scale and complexity of the system, the energy transfer mechanism from the antenna complex to the reaction center is still not fully understood. A central element is the accurate evaluation of the individual chlorophyll excitation energies (site energies). Such an evaluation must include a detailed treatment of site specific environmental influences on structural and electrostatic properties, but also their evolution in the temporal domain, because of the dynamic nature of the energy transfer process. In this work, we calculate the site energies of all 96 chlorophylls in a membrane-embedded model of PSI. The employed hybrid QM/MM approach using the multireference DFT

SUBMITTER: Reiter S 

PROVIDER: S-EPMC10034153 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature