ArticleProceedings of the National Academy of Sciences of the United States of America2015
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- An analysis of the structural changes of the oxygen evolving complex of Photosystem II in the SBiochimica et biophysica acta. Bioenergetics · 2025Review
- Reversible Structural Isomerization of Nature's Water Oxidation Catalyst Prior to O-O Bond Formation.Journal of the American Chemical Society · 2022Article
- Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study.Biophysical journal · 2021Article
- Article
- Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing MnProceedings of the National Academy of Sciences of the United States of America · 2016Article
- Structural changes in the SChemical physics letters · 2016Article
- The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.Methods in enzymology · 2016Review
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Authors and funding
3 authors.
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Abstract
Most of the main features of water oxidation in photosystem II are now well understood, including the mechanism for O-O bond formation. For the intermediate S2 and S3 structures there is also nearly complete agreement between quantum chemical modeling and experiments. Given the present high degree of consensus for these structures, it is of high interest to go back to previous suggestions concerning what happens in the S2-S3 transition. Analyses of extended X-ray adsorption fine structure (EXAFS) experiments have indicated relatively large structural changes in this transition, with changes of distances sometimes larger than 0.3 Å and a change of topology. In contrast, our previous density functional theory (DFT)(B3LYP) calculations on a cluster model showed very small changes, less than 0.1 Å. It is here found that the DFT structures are also consistent with the EXAFS spectra for the S2 and S3 states within normal errors of DFT. The analysis suggests that there are severe problems in interpreting EXAFS spectra for these complicated systems.
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