2018
A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy
Davis CM, Zanetti-Polzi L, Gruebele M, Amadei A, Dyer RB, Daidone I. A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy. Chemical Science 2018, 9: 9002-9011. PMID: 30647892, PMCID: PMC6301204, DOI: 10.1039/c8sc03786h.Peer-Reviewed Original ResearchMixed quantum/classical calculationsClassical calculationsExperimental observablesRelaxation dynamicsSame time scaleTemperature-jump experimentsProbe frequencyIntermediate stateReaction coordinatesVibrational spectroscopyExperimental observationsMolecular dynamics simulationsQuantitative connectionMolecular dynamics trajectoriesDirect structural evidenceObservablesTime dependenceSpectraTime scalesReaction kineticsHigh temperatureLow temperatureAmide IDynamics simulationsSpectral amplitude
2009
Pulsed Electron−Electron Double-Resonance Determination of Spin-Label Distances and Orientations on the Tetrameric Potassium Ion Channel KcsA
Endeward B, Butterwick JA, MacKinnon R, Prisner TF. Pulsed Electron−Electron Double-Resonance Determination of Spin-Label Distances and Orientations on the Tetrameric Potassium Ion Channel KcsA. Journal Of The American Chemical Society 2009, 131: 15246-15250. PMID: 19919160, PMCID: PMC2779547, DOI: 10.1021/ja904808n.Peer-Reviewed Original ResearchConceptsPELDOR dataElectron-electron double resonance measurementsTransverse spin relaxation timeProbe frequencySpin relaxation timeDouble resonance measurementsChannel KcsAMagnetic field strengthSpin-label distancesCentral channel axisPELDOR experimentsDetergent-solubilized samplesField strengthRelaxation timeOscillation frequencyResonance determinationQuantitative simulationChannel axisKcsAFrequencyOrientationMeasurementsAngle
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