2024
A salt bridge of the C‐terminal carboxyl group regulates PHPT1 substrate affinity and catalytic activity
Zavala E, Dansereau S, Burke M, Lipchock J, Maschietto F, Batista V, Loria J. A salt bridge of the C‐terminal carboxyl group regulates PHPT1 substrate affinity and catalytic activity. Protein Science 2024, 33: e5009. PMID: 38747379, PMCID: PMC11094782, DOI: 10.1002/pro.5009.Peer-Reviewed Original ResearchConceptsCatalytic activityPhenylphosphonic acidAnalysis of molecular dynamics trajectoriesNMR chemical shiftsSalt bridgesMolecular dynamics trajectoriesC-terminal carboxyl groupChemical shiftsCombination of solution NMRMolecular dynamicsGuanidinium moietyCarboxyl groupsPara-nitrophenylphosphateSolution NMRActive site inhibitorsHistidine phosphataseActive siteElectrostatic interactionsDynamics trajectoriesEnzymatic functionC-terminusGlycine residuesSubstrate affinityBiochemical experimentsBinding affinity
2013
Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR
Luca OR, Konezny SJ, Paulson EK, Habib F, Luthy KM, Murugesu M, Crabtree RH, Batista VS. Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR. Dalton Transactions 2013, 42: 8802-8807. PMID: 23640289, DOI: 10.1039/c3dt50528f.Peer-Reviewed Original ResearchChemical shiftsTridentate NNN ligandMetal complexesNNN ligandCatalytic applicationsLow overpotentialH NMRAppropriate ligandDFT methodologyAnalogue complexesT1 relaxation rateUnambiguous assignmentHydrogen productionProton environmentNMRH2 productionComplexesLigandsMagnetic susceptibilityRelaxation rateElectrocatalystsOverpotentialReactivityTemperature dependencePrecursors
2005
QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin
Gascón J, Sproviero E, Batista V. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal Of Chemical Theory And Computation 2005, 1: 674-685. PMID: 26641690, DOI: 10.1021/ct0500850.Peer-Reviewed Original ResearchGauge independent atomic orbital (GIAO) methodQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsSolid-state NMR experimentsQM/MM studyDensity functional theory B3LYP/6Nuclear magnetic resonance spectraNMR chemical shiftsFirst-principles interpretationLevel of theoryMagnetic resonance spectraAtomic orbitals methodNMR spectroscopyChemical shiftsMM studyNMR experimentsRetinyl chromophoreAb initioOrbital methodResonance spectraAtomistic modelVisual rhodopsinChromophoreField calculationsPrototypical G protein-coupled receptorB3LYP/6