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

Viewed

Total article views: 1,351 (including HTML, PDF, and XML)
HTML PDF XML Total BibTeX EndNote
863 436 52 1,351 48 41
  • HTML: 863
  • PDF: 436
  • XML: 52
  • Total: 1,351
  • BibTeX: 48
  • EndNote: 41
Views and downloads (calculated since 07 Dec 2020)
Cumulative views and downloads (calculated since 07 Dec 2020)

Viewed (geographical distribution)

Total article views: 1,351 (including HTML, PDF, and XML) Thereof 1,262 with geography defined and 89 with unknown origin.
Country # Views %
  • 1
1
 
 
 
 

Cited

Latest update: 25 Apr 2024
Download
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.
Read more
Special issue
Robert Kaptein Festschrift