Reference-free NOE NMR analysis.
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ABSTRACT:
SUBMITTER: Koos MRM
PROVIDER: S-EPMC8162118 | biostudies-literature | 2020 Aug
REPOSITORIES: biostudies-literature
Publications
Reference-free NOE NMR analysis.
Koos Martin R M MRM Schulz Karl H G KHG Gil Roberto R RR
Chemical science 20200831 36
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 suit ...[more]
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