2023
Redox leveling of the Kok cycle of photosystem II established by water ligand binding to the oxygen evolving complex
Liu J, Yang K, Brudvig G, Batista V. Redox leveling of the Kok cycle of photosystem II established by water ligand binding to the oxygen evolving complex. Biophysical Journal 2023, 122: 199a-200a. DOI: 10.1016/j.bpj.2022.11.1210.Peer-Reviewed Original Research
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
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