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.
Highlights
The nuclear Overhauser effect or enhancement (NOE) is one of the most extensively and intensively used NMR parameters to determine molecular 3D structure
Nuclear Overhauser Effect (NOE) methods in NMR are an important tool for 3D structural analysis of small molecules
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
Summary
The nuclear Overhauser effect or enhancement (NOE) is one of the most extensively and intensively used NMR parameters to determine molecular 3D structure. Nuclear Overhauser Effect (NOE) methods in NMR are an important tool for 3D structural analysis of small molecules.
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