Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3J-Couplings and NOE Distances

The downscaling of NMR tensorial interactions, such as dipolar couplings, from tens of kilohertz to a few hertz in low-order media is the result of dynamics spanning several orders of magnitudes, including vibrational modes (~ns-fs), whole-molecule reorientation (~ns) and higher barrier internal con...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2019-12, Vol.24 (23), p.4417
Main Authors: Farès, Christophe, Lingnau, Julia B., Wirtz, Cornelia, Sternberg, Ulrich
Format: Article
Language:English
Subjects:
Anisotropy
Bias
Constraint modelling
Couplings
Diketones
Equilibrium
Magnetic fields
Methods
Molecular dynamics
Natural products
Simulation
Solvents
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Summary:The downscaling of NMR tensorial interactions, such as dipolar couplings, from tens of kilohertz to a few hertz in low-order media is the result of dynamics spanning several orders of magnitudes, including vibrational modes (~ns-fs), whole-molecule reorientation (~ns) and higher barrier internal conformational exchange (
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules24234417