2021
Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization?
Yang KR, Lakshmi KV, Brudvig GW, Batista VS. Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization? Journal Of The American Chemical Society 2021, 143: 8324-8332. PMID: 34029102, DOI: 10.1021/jacs.1c00633.Peer-Reviewed Original ResearchLow-barrier hydrogen bondExtended X-ray absorption fine structureWater-derived ligandsQuantum delocalizationOxygen-evolving complexTetranuclear manganese-calcium-oxo clusterTwo-dimensional hyperfine sublevel correlation spectroscopyHydrogen bondsQuantum mechanics/molecular mechanics calculationsHyperfine sublevel correlation spectroscopyX-ray absorption fine structurePhotosystem IIModel catalytic systemsIsotropic proton hyperfine coupling constantsProton hyperfine coupling constantsZero-point energyMolecular mechanics calculationsAbsorption fine structureD1-D61Hyperfine coupling constantsKok cycleCatalytic systemLow overpotentialMechanics calculationsS2 transition
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
2005
The mechanism of photosynthetic water splitting
McEvoy J, Gascon J, Batista V, Brudvig G. The mechanism of photosynthetic water splitting. Photochemical & Photobiological Sciences 2005, 4: 940-949. PMID: 16307106, DOI: 10.1039/b506755c.Peer-Reviewed Original ResearchConceptsProtein complex photosystem IIOxygen-evolving complexWater splittingPhotosynthetic water splittingGreen plant chloroplastsMolecular mechanics calculationsPhotosynthetic light reactionsRecent experimental resultsElectron transfer pathwayX-ray crystallographic modelSource of electronsProton concentration gradientPlant chloroplastsProduct protonsMechanics calculationsOxygenic photosynthesisDioxygen gasThylakoid lumenAerobic lifeElectronsThylakoid membranesCatalytic mechanismChemical energyPhotosystem IIManganese ions