2024
Rapid Quantification of Protein Secondary Structure Composition from a Single Unassigned 1D 13C Nuclear Magnetic Resonance Spectrum
Li H, Tuttle M, Zilm K, Batista V. Rapid Quantification of Protein Secondary Structure Composition from a Single Unassigned 1D 13C Nuclear Magnetic Resonance Spectrum. Journal Of The American Chemical Society 2024, 146: 27542-27554. PMID: 39322561, DOI: 10.1021/jacs.4c08300.Peer-Reviewed Original ResearchConceptsSecondary structure compositionSecondary structureProtein secondary structure compositionEnsemble of secondary structuresSecondary structure elementsThree-dimensional foldC-NMR spectraSecondary structure contentProtein secondary structurePrimary sequenceProtein structureA-helixLiquid-liquid phase separationCharacterization of protein secondary structureMembrane-boundChemical shift assignmentsProteinBenchtop NMR spectrometersNuclear magnetic resonance spectraSolid-state NMRStructure contentRandom coilMagnetic resonance spectraB sheetsStructural composition
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