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- Check the simulated NOESY spectra (!note that the axes are not chemical shifts but simply atomic indices!)
- For the case of 1:10, 1:1 and 1:200 of protein:ligand fractions, in 035, 036 and 037.
- What more is not realistic about this simulation?
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038
- We check the effect of the exchange rate on the resulting cross-relaxation rates.
See e.g. like:
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- tail -n 15 outputKex5e*
- What would be the consequence of "not so fast" exchange?
What is even more important is the population weighting of the intermolecular cross-rates (hence also NOEs)
The "Re weighted" matrix contains includes the correction, whereas the "weight averaged over P, L, PL" does not.
041
We In 041, we have exact distances (assume we are able to obtain them), but we ignore the populations, so the intermolecular
calibration is wrong.
- Check the PxL.upl
- What are the effects when calculating the protein-ligand complex?
- When viewing the complex,
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- in graphical representation,
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- you can select the atoms of proteins by "proteins"
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- and the ligand as "not protein"
046
Here In 046, the populations are take into account correctly.
- What is the difference WRT 041 ?
Download the zip file for the workshop: workshopData.zip
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