2022
Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S2 state of the oxygen-evolving complex
Flesher DA, Liu J, Wiwczar JM, Reiss K, Yang KR, Wang J, Askerka M, Gisriel CJ, Batista VS, Brudvig GW. Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S2 state of the oxygen-evolving complex. Photosynthesis Research 2022, 152: 167-175. PMID: 35322325, PMCID: PMC9427693, DOI: 10.1007/s11120-022-00911-0.Peer-Reviewed Original ResearchMeSH KeywordsCyanobacteriaElectron Spin Resonance SpectroscopyGlycerolHydrogenOxidation-ReductionOxygenPhotosystem II Protein ComplexWaterConceptsOxygen-evolving complexHydrogen bond networkS2 stateEPR signalPhotosystem II cyclesX-ray crystal structureRelative stabilityState EPR signalsD1-Asp61Water oxidationCatalytic intermediatesPhotochemical oxidationEPR spectraGlycerol moleculesCrystal structureCyanobacterial PSIIMultiline signalState SiPhotosystem IIOxidationRelative intensitiesComplexesEffect of glycerolExperimental conditionsStability
2021
Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II
Wang J, Gisriel CJ, Reiss K, Huang HL, Armstrong WH, Brudvig GW, Batista VS. Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II. Biochemistry 2021, 60: 3374-3384. PMID: 34714055, DOI: 10.1021/acs.biochem.1c00611.Peer-Reviewed Original ResearchMeSH KeywordsChlorophyllCrystallographyElectron Spin Resonance SpectroscopyLight-Harvesting Protein ComplexesModels, TheoreticalOxidation-ReductionOxygenPhotosystem II Protein ComplexPlant ProteinsThylakoidsWaterConceptsOxygen-evolving complexMetal ionsPhotosystem IIElectron density peakIndividual metal ionsElectron density distributionNumber of electronsPSII dimersMetal centerWater oxidationOxidation stateElectron numberHomodimeric protein complexElectronsCrystal structurePSII structureDensity distributionDensity peaksComplexesRedox stateIonsDimersMonomersPeakOxidation
2008
Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes
McNamara WR, Snoeberger RC, Li G, Schleicher JM, Cady CW, Poyatos M, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes. Journal Of The American Chemical Society 2008, 130: 14329-14338. PMID: 18831585, DOI: 10.1021/ja805498w.Peer-Reviewed Original ResearchMeSH KeywordsComputer SimulationElectron Spin Resonance SpectroscopyElectronsHydroxybutyratesLightManganeseMembranes, ArtificialModels, ChemicalModels, MolecularMolecular StructureNanoparticlesOrganometallic CompoundsOxidation-ReductionParticle SizePentanonesPhotochemistryPorosityPyridinesSensitivity and SpecificitySpectrophotometry, UltravioletSurface PropertiesTime FactorsTitaniumWaterConceptsInterfacial electron injectionTiO2 nanoparticlesRobust functionalizationTransition metal ionsVisible light sensitizationElectron injectionInterfacial electron transferColloidal thin filmsTerpy complexesPhotocatalytic complexesOxidation chemistryEffective catalystCoupling reactionElectron transferNanoparticlesVariety of scaffoldsComplex of caPhotovoltaic devicesFunctionalizationSubpicosecond time scaleAqueous suspensionOxidative conditionsThin filmsComplexesTransient measurementsA Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations. Journal Of The American Chemical Society 2008, 130: 6728-6730. PMID: 18457397, PMCID: PMC2678715, DOI: 10.1021/ja801979n.Peer-Reviewed Original ResearchMeSH KeywordsCalciumElectron Spin Resonance SpectroscopyManganeseModels, MolecularOxygenPhotosystem II Protein ComplexQuantum TheorySpectrometry, X-Ray EmissionConceptsOxygen-evolving complexSpectroscopic dataPhotosystem IIOxygen-Evolving CenterIntermediate oxidation statesHigh-resolution spectroscopic dataOxidation stateCatalytic cycleMetal clustersEXAFS simulationsPolarized EXAFSXRD modelStructural refinementEXAFSComputational structural modelsSingle crystalsStructural modelDanglerAmino acidsIonsComplexesCrystalsMnAcidStructure
2006
Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory
Sproviero EM, Gascon JA, McEvoy JP, Brudvig GW, Batista VS. Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory. Journal Of Inorganic Biochemistry 2006, 100: 786-800. PMID: 16510187, DOI: 10.1016/j.jinorgbio.2006.01.017.Peer-Reviewed Original ResearchMeSH KeywordsBiomimeticsElectron Spin Resonance SpectroscopyEvaluation Studies as TopicHydroxidesLigandsManganeseModels, MolecularOrganometallic CompoundsOxygenPhotosystem II Protein ComplexWaterConceptsDFT/B3LYP levelOxomanganese complexesDFT/B3LYPB3LYP levelDensity functional theory (DFT) B3LYP levelBecke-3-LeeOxygen-evolving complexPhotosystem IISpin electronic statesInorganic coreImidazole ligandsMn complexesMu-oxoMagnetic experimental dataElectronic propertiesModest basis setsBasis setHybrid densityMechanistic studiesMn trimersComplexesMagnetic propertiesB3LYPTetramerBenchmark calculations