2020
Identification of a Na+‑Binding Site near the Oxygen-Evolving Complex of Spinach Photosystem II
Wang J, Perez-Cruet JM, Huang HL, Reiss K, Gisriel CJ, Banerjee G, Kaur D, Ghosh I, Dziarski A, Gunner MR, Batista VS, Brudvig GW. Identification of a Na+‑Binding Site near the Oxygen-Evolving Complex of Spinach Photosystem II. Biochemistry 2020, 59: 2823-2831. PMID: 32650633, DOI: 10.1021/acs.biochem.0c00303.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexSpinach photosystem IIRedox-active Mn ionPhotosystem IIOxygen evolution activityQuantum mechanical calculationsOxomanganese clusterHydroxide anionCommon counterionCryo-electron microscopy mapMechanical calculationsAmino acid residuesMn ionsIonsElectrostatic simulationsMicroscopy mapsAcid residuesComplexesDeprotonationAnionsCounterionsNaChlorideSitesCl
2014
Kinetics of Thermal Activation of an Ultraviolet Cone Pigment
Mooney V, Sekharan S, Liu J, Guo Y, Batista V, Yan E. Kinetics of Thermal Activation of an Ultraviolet Cone Pigment. Journal Of The American Chemical Society 2014, 137: 307-313. PMID: 25514632, DOI: 10.1021/ja510553f.Peer-Reviewed Original ResearchConceptsTransmembrane helix 6UV pigmentsUnprotonated Schiff baseVisual pigmentsCone pigmentsDim-light visionExtracellular loop 2Vertebrate visual pigmentsMolecular evolutionUltraviolet pigmentsOpsin proteinHelix 6Retinyl chromophoreLoop 2UV cone pigmentBovine rhodopsinRod pigmentRhodopsinHydrogen bonding networkSalt bridgeIonone ringPigmentsSchiff base chromophoreSteric restraintsActivation
2013
Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II
Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II. The Journal Of Physical Chemistry B 2013, 117: 6217-6226. PMID: 23570540, PMCID: PMC3753004, DOI: 10.1021/jp403321b.Peer-Reviewed Original ResearchConceptsOxomanganese complexesElectron transferOxygen-evolving complexComplexes 6Electrostatic effectsΜ-oxo bridgeDensity functional theory levelTerminal water ligandsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsContinuum electrostatic modelWater ligandsLigand substituentsOxidation midpoint potentialsOxo bridgeCalculated pKaProton transferElectrostatic interactionsTheory levelElectrostatic contributionMidpoint potentialMn oxidationElectrostatic modelFree energy
2004
QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision
Gascon J, Batista V. QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision. Biophysical Journal 2004, 87: 2931-2941. PMID: 15339806, PMCID: PMC1304767, DOI: 10.1529/biophysj.104.048264.Peer-Reviewed Original ResearchConceptsMolecular rearrangementQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsEnergy storageQM/MM studyPolyene chainEnergy storage mechanismElectronic excitation energiesHigh-resolution structural dataBovine visual rhodopsinMolecular structureMM studyNet positive chargePrimary photochemical eventSchiff baseC13 positionSchiff base linkageStorage mechanismSteric interactionsTrans productsSteric constraintsPreferential senseFirst-principles understandingPositive chargePhotochemical eventsStructural data