2024
Occupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations
Kaur D, Reiss K, Wang J, Batista V, Brudvig G, Gunner M. Occupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations. The Journal Of Physical Chemistry B 2024, 128: 2236-2248. PMID: 38377592, DOI: 10.1021/acs.jpcb.3c05367.Peer-Reviewed Original ResearchOxygen-evolving centerWater moleculesPhotosystem IIPositions of water moleculesAnalysis of water moleculesCatalyze water oxidationHydrogen bond networkOccupancy of water moleculesMolecular dynamics simulationsD1-D61Electron density mapsMolecular dynamics analysisProton transferWater oxidationCrystallographic dataIce latticeMD simulationsMolecular dynamicsStructural transitionDynamics simulationsSubstrate waterOxygen-evolvingRoom temperatureProtein residuesMolecules
2016
A new method for the synthesis of β-cyano substituted porphyrins and their use as sensitizers in photoelectrochemical devices
Antoniuk-Pablant A, Terazono Y, Brennan B, Sherman B, Megiatto J, Brudvig G, Moore A, Moore T, Gust D. A new method for the synthesis of β-cyano substituted porphyrins and their use as sensitizers in photoelectrochemical devices. Journal Of Materials Chemistry A 2016, 4: 2976-2985. DOI: 10.1039/c5ta07226c.Peer-Reviewed Original ResearchPhotoelectrosynthetic cellsWater oxidationNew synthetic methodSolar cellsSensitive functional groupsHigh positive potentialsElectrochemical propertiesRedox mediatorSynthetic methodZinc porphyrinMost porphyrinsPhotoelectrochemical devicesFunctional groupsMild conditionsPresence of TrisPorphyrinsPotential candidateNanoparticulate TiOSensitizersOxidationPositive potentialsDyeMoleculesImproved yieldPhotocurrent
2014
Organosilatrane building blocks
Brennan B, Gust D, Brudvig G. Organosilatrane building blocks. Tetrahedron Letters 2014, 55: 1062-1064. DOI: 10.1016/j.tetlet.2013.12.082.Peer-Reviewed Original ResearchBoronic estersFunctional groupsSilica gel purificationFurther synthetic manipulationsAlkynyl functional groupBuilding blocksUseful building blocksPinacol boronic estersSynthetic manipulationsCoupling reactionReactive aminoEthynyl analoguesReactionEstersAnaloguesPalladiumBromoMoleculesAminoPurification
2004
Location of EPR-Active Spins Buried in Proteins from the Simulation of the Spin−Lattice Relaxation Enhancement Caused by Dy(III) Complexes †
MacArthur R, Brudvig G. Location of EPR-Active Spins Buried in Proteins from the Simulation of the Spin−Lattice Relaxation Enhancement Caused by Dy(III) Complexes †. The Journal Of Physical Chemistry B 2004, 108: 9390-9396. DOI: 10.1021/jp0355713.Peer-Reviewed Original ResearchRelaxation enhancement agentsPower saturation characteristicsIndividual moleculesRadical spinsPower saturation experimentsFrozen solutionsRelaxation enhancementEPR signalSeries of spectraProtein moleculesProtein samplesProtein solutionsStructural dataMoleculesFree radicalsHorseradish peroxidaseRelaxation rateComputational methods