2014
Function and dynamics of macromolecular complexes explored by integrative structural and computational biology
Purdy M, Bennett B, McIntire W, Khan A, Kasson P, Yeager M. Function and dynamics of macromolecular complexes explored by integrative structural and computational biology. Current Opinion In Structural Biology 2014, 27: 138-148. PMID: 25238653, PMCID: PMC6387792, DOI: 10.1016/j.sbi.2014.08.006.Peer-Reviewed Original ResearchMeSH KeywordsAnimalsComputational BiologyHumansMacromolecular SubstancesProtein Structure, SecondaryProtein Structure, TertiaryRibosomesConceptsMacromolecular complexesX-ray crystallographyIntegrative structural biologyG protein complexProtein complexesStructural biologyMD simulationsMicrosecond MD simulationsFunctional dynamicsX-ray crystallographic dataMolecular dynamics simulationsComputational biologyBiologyNew insightsBiological systemsCrystallographic dataUnprecedented synergyDynamics simulationsCrystallographyComplexesFunctional propertiesRibosomesTransmembraneGPCRsAdrenergic receptors
2011
Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration
Freed D, Khan A, Horanyi P, Cafiso D. Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration. Biochemistry 2011, 50: 8792-8803. PMID: 21894979, PMCID: PMC3199607, DOI: 10.1021/bi200971x.Peer-Reviewed Original ResearchMeSH KeywordsBacterial Outer Membrane ProteinsBinding SitesCrystallography, X-RayElectron Spin Resonance SpectroscopyEscherichia coliEscherichia coli ProteinsLipid BilayersMembrane ProteinsMembrane Transport ProteinsModels, MolecularMutagenesisProtein ConformationProtein Structure, SecondaryProtein Structure, TertiarySolventsSpin LabelsConceptsLine shapeLong-range distance restraintsEPR spectraResonance line shapeΒ-barrel membrane proteinsDifferent rotameric statesFast rotationRotameric statesElectron paramagnetic resonance spectroscopyEPR line shapeParamagnetic resonance spectroscopyMulticomponent spectraElectron paramagnetic resonance line shapesSpectraWeak interactionsProtein-lipid interfaceAtomic resolution structuresDistance restraintsBilayer thicknessLipid environmentLipid bilayersStructure refinementMembrane-facing surfaceProtein structure refinementResonance spectroscopy