【求助】有没有人懂 residual dipolar couplings 在分子及结构分析方面的应用

RDC applications:
1) Small molecules. RDCs can be used to determine the molecular absolute configurations. For instance, one molecule might be R or S configurations, however, the C-H bond orientation will be different in these two configurations, thus allows the differentiation by RDCs. Remember, RDC is sensitive to internuclear vector orientation and distance. You may need at least 11 RDC measurements and the proposed molecular structures a priori.

2) Biomolecules. Structure refinement. That's to say, a low resolution structure has been determined either from NMR NOE or X-ray, the application of RDC will greatly boost the resolution as it provides an accurate and quantitative description over the vector orientation and distance. While NOE can only provide the semi-quantitative distance information

3) Protein-ligand interaction, i.e., transferred RDCs.

4) Dynamics

For PALES,
If you have the protein pdb structure, you may predict how the protein will align in the the specific media, so far only in Bicelle and Phage. However the accuracy of the prediction of electrostatic interactions is still far away from satisfactory.
Useage, in Unix/Linux command line
pales -Dtest.pdb
where test.pdb will be replaced by your structure.

If you have the RDC measurements, PALES will calculate the alignment tensors and the back-calculated RDCs. PALES provides a nice example, so you may run that first. And make sure the file format of your RDCs (text file) conform with PALES.