2010
Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory
Wang T, Brudvig G, Batista VS. Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory. Journal Of Chemical Theory And Computation 2010, 6: 755-760. PMID: 20607115, PMCID: PMC2896228, DOI: 10.1021/ct900615b.Peer-Reviewed Original ResearchOxygen-evolving complexDensity functional theoryRedox processesElectron transferOEC of PSIIRedox potentialProton Coupled Electron TransferSolution magnetic susceptibilityCyclic voltammogram measurementsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsDFT-B3LYP levelBecke-3-LeeFree energy calculationsContinuum solvation modelOxomanganese complexesWater ligandsWater oxidationIR spectroscopyOxo bridgeOxidation stateB3LYP levelDi-muSolvation model
2008
Ligation Of The C-Terminus Of The D1 Polypeptide Of Photosystem Ii To The Oxygen Evolving Complex: A Dft-Qm/Mm Study
Gascón J, Sproviero E, McEvoy J, Brudvig G, Batista V. Ligation Of The C-Terminus Of The D1 Polypeptide Of Photosystem Ii To The Oxygen Evolving Complex: A Dft-Qm/Mm Study. 2008, 363-368. DOI: 10.1007/978-1-4020-6709-9_82.Peer-Reviewed Original ResearchOxygen-evolving complexC-terminal carboxylateD1-Ala344OEC of PSIIQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsX-ray diffraction modelPhotosystem IID1 polypeptideFTIR difference spectraX-ray diffraction experimentsMM studyFTIR dataCalcium ligationElectronic propertiesVibrational frequenciesS2 stateSymmetric stretchPSII particlesXRD modelFTIRCarboxylateDiffraction experimentsDifference spectraComplexes
2007
Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. Current Opinion In Structural Biology 2007, 17: 173-180. PMID: 17395452, DOI: 10.1016/j.sbi.2007.03.015.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexPhotosystem IIWater oxidationOEC of PSIIQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsPhotocatalytic water oxidationGreen plant chloroplastsX-ray crystallographyX-ray absorption fine structure measurementsProcess of photosynthesisAmino acid residuesAbsorption fine structure measurementsExtended X-ray absorption fine structure (EXAFS) measurementsIntrinsic electronic propertiesComputational structural modelsFine structure measurementsOEC modelsAvailable mechanistic dataProtein environmentThylakoid membranesCatalytic mechanismX-ray diffraction modelElectronic propertiesInternal membranesCatalytic center