2017
Antimony Complexes for Electrocatalysis: Activity of a Main‐Group Element in Proton Reduction
Jiang J, Materna K, Hedström S, Yang K, Crabtree R, Batista V, Brudvig G. Antimony Complexes for Electrocatalysis: Activity of a Main‐Group Element in Proton Reduction. Angewandte Chemie 2017, 129: 9239-9243. DOI: 10.1002/ange.201704700.Peer-Reviewed Original ResearchMain group catalysisRedox-active ligandsMain group complexesQuantum chemistry calculationsMain group elementsViable electrocatalystsPorphyrin ligandChemistry calculationsHydroxy ligandsElectrocatalysis applicationsProton reductionCatalytic propertiesAntimony complexesRedox activityAxial ligandsCatalytic cycleSb centerLigandsCatalysisComplexesElectrocatalysisElectrocatalystsPorphyrinsReactionAcid
2011
Reengineering Rate-Limiting, Millisecond Enzyme Motions by Introduction of an Unnatural Amino Acid
Watt ED, Rivalta I, Whittier SK, Batista VS, Loria JP. Reengineering Rate-Limiting, Millisecond Enzyme Motions by Introduction of an Unnatural Amino Acid. Biophysical Journal 2011, 101: 411-420. PMID: 21767494, PMCID: PMC3136797, DOI: 10.1016/j.bpj.2011.05.039.Peer-Reviewed Original ResearchConceptsUnnatural amino acidsAmino acidsMeiboom-Gill (CPMG) relaxation dispersion experimentsWild-type ribonuclease AProtein energy landscapesNonnatural amino acidsRelaxation dispersion experimentsSingle residueProtein motionsMillisecond motionsConformational motionsEnzyme motionsHistidine-48Ribonuclease ACatalytic turnoverSimilar pH rangeRate limitingMolecular dynamics simulationsEnergy landscapeCorrelated motionAcidCatalytic cycleDispersion experimentsResiduesDynamics simulations
2008
A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations. Journal Of The American Chemical Society 2008, 130: 6728-6730. PMID: 18457397, PMCID: PMC2678715, DOI: 10.1021/ja801979n.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexSpectroscopic dataPhotosystem IIOxygen-Evolving CenterIntermediate oxidation statesHigh-resolution spectroscopic dataOxidation stateCatalytic cycleMetal clustersEXAFS simulationsPolarized EXAFSXRD modelStructural refinementEXAFSComputational structural modelsSingle crystalsStructural modelDanglerAmino acidsIonsComplexesCrystalsMnAcidStructure