2015
Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+
Vogt L, Ertem MZ, Pal R, Brudvig GW, Batista VS. Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+. Biochemistry 2015, 54: 820-825. PMID: 25555204, DOI: 10.1021/bi5011706.Peer-Reviewed Original ResearchConceptsX-ray crystal structureCrystal structureQuantum mechanics/molecular mechanics calculationsQM/MM modelOxygen-Evolving ComplexMolecular mechanics calculationsPhotosystem IIWater oxidationMechanics calculationsComputational insightsReduced statesHeterocationsMM modelSubstitution resultsComplexesS statesStructureCationsBondsOxidationSr2Experimental dataW5WaterCalculations
2013
S0‑State Model of the Oxygen-Evolving Complex of Photosystem II
Pal R, Negre CF, Vogt L, Pokhrel R, Ertem MZ, Brudvig GW, Batista VS. S0‑State Model of the Oxygen-Evolving Complex of Photosystem II. Biochemistry 2013, 52: 7703-7706. PMID: 24125018, DOI: 10.1021/bi401214v.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexS1 transitionQuantum mechanics/molecular mechanics modelsX-ray absorption fine structure spectroscopyExtended X-ray absorption fine structure (EXAFS) spectroscopyQM/MM modelAbsorption fine structure spectroscopyElectron transfer processHydrogen bonding networkFine structure spectroscopyPhotosystem IIX-ray diffraction dataMolecular mechanics modelPCET mechanismKok cycleWater moleculesWater splittingBonding networkS1 stateMn centersStructure spectroscopyS0 stateDiffraction dataMM modelSignificant rearrangement
2008
Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes. Coordination Chemistry Reviews 2008, 252: 395-415. PMID: 19190716, PMCID: PMC2350217, DOI: 10.1016/j.ccr.2007.09.006.Peer-Reviewed Original ResearchBiomimetic oxomanganese complexesOxygen-evolving complexOxomanganese complexesWater oxidationPhotosystem IIQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsCatalytic centerQM/MM modelCatalytic metal clustersPhotosynthetic water oxidationX-ray crystallographyX-ray absorption fine structure measurementsAbsorption fine structure measurementsQuantum mechanical studyO2-evolving complexX-ray diffraction dataAmino acid residuesExtended X-ray absorption fine structure (EXAFS) measurementsDetailed molecular levelComputational chemistsWater splittingCatalytic cycleComparative quantum mechanical studyMetal clustersFine structure measurements