Magnetic Resonance
Magnetic Resonance
MR
Articles | Volume 2, issue 1
Articles | Volume 2, issue 1
https://doi.org/10.5194/mr-2-105-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
Special issue:
https://doi.org/10.5194/mr-2-105-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
Articles | Volume 2, issue 1
Research article
 | 
08 Apr 2021
Research article |  | 08 Apr 2021

Extending the applicability of P3D for structure determination of small molecules

Alain Ibáñez de Opakua and Markus Zweckstetter

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Short summary
The application of anisotropic NMR parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously, we demonstrated that P3D simulations allow for the determination of the correct diastereomer. Here we show that when steric or electrostatic factors dominate the alignment, P3D retains its diastereomer discrimination power and can define conformational ensembles of flexible molecules from sparse NMR data.
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