2022
Reply To: Confined molecular catalysts provide an alternative interpretation to the electrochemically reversible demetallation of copper complexes
Weng Z, Wu Y, Wang M, Brudvig GW, Batista VS, Liang Y, Feng Z, Wang H. Reply To: Confined molecular catalysts provide an alternative interpretation to the electrochemically reversible demetallation of copper complexes. Nature Communications 2022, 13: 4191. PMID: 35869050, PMCID: PMC9307650, DOI: 10.1038/s41467-022-31662-0.Peer-Reviewed Original Research
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