Extending the applicability of P3D for structure determination of small molecules

Ibáñez de Opakua, Alain; Zweckstetter, Markus

The application of anisotropic nuclear magnetic resonance (NMR) parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously we demonstrated that the use of P3D simulations using poly(inline-formulaγ-benzyl-L-glutamate) (PBLG) as an alignment medium allows for the determination of the correct diastereomer from extremely sparse NMR data. Through the analysis of the structural characteristics of small molecules in different alignment media, here we show that when steric or electrostatic factors dominate the alignment, P3D-PBLG retains its diastereomer discrimination power. We also demonstrate that P3D simulations can define the different conformations of a flexible small molecule from sparse NMR data.

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Ibáñez de Opakua, Alain / Zweckstetter, Markus: Extending the applicability of P3D for structure determination of small molecules. 2021. Copernicus Publications.

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Rechteinhaber: Alain Ibáñez de Opakua

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