Articles | Volume 2, issue 1
https://doi.org/10.5194/mr-2-105-2021
https://doi.org/10.5194/mr-2-105-2021
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

Model code and software

PALES software F. Klama and M. Zweckstetter https://www3.mpibpc.mpg.de/groups/zweckstetter/_links/software_pales.htm

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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.