Reference-free NOE NMR analysis
Martin R. M. Koos, Karl H. G. Schulz, Roberto R. Gil
Abstract
Nuclear Overhauser Effect (NOE) methods in NMR are an important tool for 3D structural analysis of small molecules. Quantitative NOE methods conventionally rely on reference distances, known distances that have to be spectrally separated and are not always available. Here we present a new method for evaluation and 3D structure selection that does not require a reference distance, instead utilizing structures optimized by molecular mechanics, enabling NOE evaluation even on molecules without suitable reference groups.
Topics & Concepts
Nuclear Overhauser effectChemistrySelection (genetic algorithm)Two-dimensional nuclear magnetic resonance spectroscopyQuantitative analysis (chemistry)Nuclear magnetic resonance spectroscopyBiological systemNuclear magnetic resonanceComputational chemistryComputer scienceStereochemistryPhysicsChromatographyArtificial intelligenceBiologyAdvanced NMR Techniques and ApplicationsMolecular spectroscopy and chiralityNMR spectroscopy and applications