title: Dynamic protein conformations preferentially drive energy transfer along the active chain of the photosystem II reaction centre.
abstract: One longstanding puzzle concerning photosystem II, a core component of photosynthesis, is that only one of the two symmetric branches in its reaction centre is active in electron transfer. To investigate the effect of the photosystem II environment on the preferential selection of the energy transfer pathway (a prerequisite for electron transfer), we have constructed an exciton model via extensive molecular dynamics simulations and quantum mechanics/molecular mechanics calculations based on a recent X-ray structure. Our results suggest that it is essential to take into account an ensemble of protein conformations to accurately compute the site energies. We identify the cofactor CLA606 of active chain as the most probable site for the energy excitation. We further pinpoint a number of charged protein residues that collectively lower the CLA606 site energy. Our work provides insights into the understanding of molecular mechanisms of the core machinery of the green-plant photosynthesis.
authors: Department of Chemistry, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong.
authors: Lu
authors: L
authors: Zhang
authors: 1] Department of Chemistry, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong [2].
authors: Daniel-Adriano
authors: DA
authors: Silva
authors: Department of Chemistry, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong.
authors: Houdao
authors: H
authors: Zhang
authors: Division of Biomedical Engineering, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong.
authors: Alexander
authors: A
authors: Yue
authors: 1] Department of Chemistry, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong [2] Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, China.
authors: YiJing
authors: Y
authors: Yan
authors: 1] Department of Chemistry, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong [2] Division of Biomedical Engineering, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong [3] Centre of Systems Biology and Human Health, Institute for Advance Study and School of Science, Hong Kong University of Science and Technology, Kowloon, Hong Kong.
authors: Xuhui
authors: X
authors: Huang
mesh_terms: D003067:Coenzymes / Q000737:chemistry / Q000378:metabolism; D004579:Electron Transport; D004735:Energy Transfer; D056004:Molecular Dynamics Simulation; D045332:Photosystem II Protein Complex / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D011487:Protein Conformation
chemical_list: D003067:Coenzymes; D045332:Photosystem II Protein Complex