ArticleCoordination chemistry reviews2008
Computational studies of the O(2)-evolving complex of photosystem II and biomimetic oxomanganese complexes.
Article in Coordination chemistry reviews, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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29 citing papers in PubMed.
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- Design and preparation of artificial heme-copper enzymes.Methods in enzymology · 2025Article
- Ultrafast Charge Relocation Dynamics in Enol-Keto Tautomerization Monitored with a Local Soft-X-ray Probe.The journal of physical chemistry letters · 2022Article
- Manganese-Hydroxido Complexes Supported by a Urea/Phosphinic Amide Tripodal Ligand.Inorganic chemistry · 2018Article
- The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.Methods in enzymology · 2016Review
- Metal oxidation states in biological water splitting.Chemical science · 2015Article
- Preparation and Properties of an MnChemical science · 2014Article
- Using site-directed mutagenesis to probe the role of the D2 carotenoid in the secondary electron-transfer pathway of photosystem II.Photosynthesis research · 2014Article
- Mn4Ca cluster in photosynthesis: where and how water is oxidized to dioxygen.Chemical reviews · 2014Review
- Synthetic cluster models of biological and heterogeneous manganese catalysts for O2 evolution.Inorganic chemistry · 2013Article
- Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins.Inorganic chemistry · 2013Article
- Imidazolium or guanidinium/layered manganese (III, IV) oxide hybrid as a promising structural model for the water-oxidizing complex of Photosystem II for artificial photosynthetic systems.Photosynthesis research · 2013Article
- From natural to artificial photosynthesis.Journal of the Royal Society, Interface · 2013Article
- Fourier transform infrared difference spectroscopy for studying the molecular mechanism of photosynthetic water oxidation.Frontiers in plant science · 2013Article
- Nano-sized manganese oxides as biomimetic catalysts for water oxidation in artificial photosynthesis: a review.Journal of the Royal Society, Interface · 2012Review
- Oxomanganese complexes for natural and artificial photosynthesis.Current opinion in chemical biology · 2012Review
- Synthetic model of the asymmetric [Mn3CaO4] cubane core of the oxygen-evolving complex of photosystem II.Proceedings of the National Academy of Sciences of the United States of America · 2012Article
- Ligation of D1-His332 and D1-Asp170 to the manganese cluster of photosystem II from Synechocystis assessed by multifrequency pulse EPR spectroscopy.Biochemistry · 2011Article
- Structural-functional role of chloride in photosystem II.Biochemistry · 2011Article
- Participation of glutamate-354 of the CP43 polypeptide in the ligation of manganese and the binding of substrate water in photosystem II.Biochemistry · 2011Article
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5 authors.
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Abstract
In recent years, there has been considerable interest in studies of catalytic metal clusters in metalloproteins based on Density Functional Theory (DFT) quantum mechanics/molecular mechanics (QM/MM) hybrid methods. These methods explicitly include the perturbational influence of the surrounding protein environment on the structural/functional properties of the catalytic centers. In conjunction with recent breakthroughs in X-ray crystallography and advances in spectroscopic and biophysical studies, computational chemists are trying to understand the structural and mechanistic properties of the oxygen-evolving complex (OEC) embedded in photosystem II (PSII). Recent studies include the development of DFT-QM/MM computational models of the Mn(4)Ca cluster, responsible for photosynthetic water oxidation, and comparative quantum mechanical studies of biomimetic oxomanganese complexes. A number of computational models, varying in oxidation and protonation states and ligation of the catalytic center by amino acid residues, water, hydroxide and chloride have been characterized along the PSII catalytic cycle of water splitting. The resulting QM/MM models are consistent with available mechanistic data, Fourier-transform infrared (FTIR) spectroscopy, X-ray diffraction data and extended X-ray absorption fine structure (EXAFS) measurements. Here, we review these computational efforts focused towards understanding the catalytic mechanism of water oxidation at the detailed molecular level.
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