Reference-free NOE NMR analysis

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...

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Detalles Bibliográficos
Autores principales: Koos, Martin R. M., Schulz, Karl H. G., Gil, Roberto R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162118/
https://www.ncbi.nlm.nih.gov/pubmed/34094254
http://dx.doi.org/10.1039/d0sc02970j
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author Koos, Martin R. M.
Schulz, Karl H. G.
Gil, Roberto R.
author_facet Koos, Martin R. M.
Schulz, Karl H. G.
Gil, Roberto R.
author_sort Koos, Martin R. M.
collection PubMed
description 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.
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spelling pubmed-81621182021-06-04 Reference-free NOE NMR analysis Koos, Martin R. M. Schulz, Karl H. G. Gil, Roberto R. Chem Sci Chemistry 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. The Royal Society of Chemistry 2020-08-31 /pmc/articles/PMC8162118/ /pubmed/34094254 http://dx.doi.org/10.1039/d0sc02970j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Koos, Martin R. M.
Schulz, Karl H. G.
Gil, Roberto R.
Reference-free NOE NMR analysis
title Reference-free NOE NMR analysis
title_full Reference-free NOE NMR analysis
title_fullStr Reference-free NOE NMR analysis
title_full_unstemmed Reference-free NOE NMR analysis
title_short Reference-free NOE NMR analysis
title_sort reference-free noe nmr analysis
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162118/
https://www.ncbi.nlm.nih.gov/pubmed/34094254
http://dx.doi.org/10.1039/d0sc02970j
work_keys_str_mv AT koosmartinrm referencefreenoenmranalysis
AT schulzkarlhg referencefreenoenmranalysis
AT gilrobertor referencefreenoenmranalysis

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