2008
Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II. Journal Of The American Chemical Society 2008, 130: 3428-3442. PMID: 18290643, DOI: 10.1021/ja076130q.Peer-Reviewed Original ResearchConceptsSubstrate water moleculesWater moleculesMu-oxo bridgeOxygen-evolving complexWater splittingQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsQuantum Mechanics/Molecular Mechanics StudySolar fuel production systemsPhotosystem IIX-ray diffraction structureMolecular mechanics studySecond coordination shellCyanobacterium Thermosynechococcus elongatusOxomanganese clusterDioxygen evolutionTerminal ligandsXRD structureCatalytic clustersCP43-R357Ligand exchangeCatalytic reactionCatalytic cycleReaction intermediatesS0 stateNucleophilic attack
1990
Electron Spin-Lattice Relaxation of the Stable Tyrosine Radical D+ in Photosystem II
Beck W, Innes J, Brudvig G. Electron Spin-Lattice Relaxation of the Stable Tyrosine Radical D+ in Photosystem II. 1990, 817-820. DOI: 10.1007/978-94-009-0511-5_188.Peer-Reviewed Original ResearchMn complexesO2-evolving centerDark stable S1 statePhotosystem IIPhotosynthetic H2O oxidationElectron paramagnetic resonance spectraRedox-active sitesWeak dipolar couplingsParamagnetic resonance spectraH2O oxidationOxidation stateTyrosine radicalsDipolar couplingsResonance spectraS0 stateS1 stateTyr-160D2 polypeptidesRelaxation propertiesSpin-lattice relaxation rateMagnetic propertiesElectron spin-lattice relaxation rateSpin-lattice relaxationComplexesRelaxation rate