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
2008
Computational insights into the O2-evolving complex of photosystem II
Sproviero EM, McEvoy JP, Gascón JA, Brudvig GW, Batista VS. Computational insights into the O2-evolving complex of photosystem II. Photosynthesis Research 2008, 97: 91-114. PMID: 18483777, PMCID: PMC2728911, DOI: 10.1007/s11120-008-9307-0.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexX-ray diffractionQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsPhotosystem IIMass spectrometryX-ray absorption fine structure spectroscopyExtended X-ray absorption fine structure (EXAFS) spectroscopyQM/MM modelingElectron paramagnetic resonance spectroscopyAbsorption fine structure spectroscopyCatalytic metal clustersWater splitting reactionIntermediate oxidation statesParamagnetic resonance spectroscopyFine structure spectroscopyO2-evolving complexDensity functional theoryInorganic coreMM modelingOxidation stateMetal clustersStructure spectroscopyOEC structureCrystallographic resultsComputational insights