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