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
2020
Allosteric Impact of the Variable Insert Loop in Vaccinia H1-Related (VHR) Phosphatase
Beaumont VA, Reiss K, Qu Z, Allen B, Batista VS, Loria JP. Allosteric Impact of the Variable Insert Loop in Vaccinia H1-Related (VHR) Phosphatase. Biochemistry 2020, 59: 1896-1908. PMID: 32348128, PMCID: PMC7364816, DOI: 10.1021/acs.biochem.0c00245.Peer-Reviewed Original ResearchConceptsAcid loopVariable insertActive siteActive-site hydrogen bondsInsert regionSolution nuclear magnetic resonanceNuclear magnetic resonanceMillisecond motionsActive site environmentNormal catalytic functionActive site altersMolecular dynamics simulationsActive site loopHydrogen bondsVaccinia H1Asparagine 74Protein tyrosineTyrosine phosphataseRapid kinetic measurementsAllosteric regionActivity of enzymesKinetic measurementsDynamics simulationsConformational motionsInsert loop