2008
Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II. Journal Of The American Chemical Society 2008, 130: 3428-3442. PMID: 18290643, DOI: 10.1021/ja076130q.Peer-Reviewed Original ResearchConceptsSubstrate water moleculesWater moleculesMu-oxo bridgeOxygen-evolving complexWater splittingQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsQuantum Mechanics/Molecular Mechanics StudySolar fuel production systemsPhotosystem IIX-ray diffraction structureMolecular mechanics studySecond coordination shellCyanobacterium Thermosynechococcus elongatusOxomanganese clusterDioxygen evolutionTerminal ligandsXRD structureCatalytic clustersCP43-R357Ligand exchangeCatalytic reactionCatalytic cycleReaction intermediatesS0 stateNucleophilic attack
2007
QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II
Sproviero EM, Shinopoulos K, Gascn J, McEvoy JP, Brudvig GW, Batista VS. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions Of The Royal Society B Biological Sciences 2007, 363: 1149-1156. PMID: 17971333, PMCID: PMC2614095, DOI: 10.1098/rstb.2007.2210.Peer-Reviewed Original ResearchConceptsOxygen-evolving centerWater moleculesSubstrate waterElectrostatic potential atomic chargesQM/MM computational studiesPhotosystem IIComputational studyX-ray crystal structureCharge transfer interactionFormal oxidation stateCyanobacterium Thermosynechococcus elongatusDioxygen formationMetal centerModel complexesOxidation stateWater exchange rateAtomic chargesMetal clustersSubstrate moleculesMn ionsCrystal structureEnergy barrierThermosynechococcus elongatusManganese ionsWater binding