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- For the case of 1:10, 1:1 and 1:200 of protein:ligand fractions, in 035, 035...LessOfLigand and 035...MoreOfLigand.
- Check the simulated NOESY spectra (!note that the axes are not chemical shifts but simply atomic indices!)
- see the file: NOESYZoomLigand.pdf, the right lower corner is the section corresponding to the ligand.
- How would you determine structure of a ligand in the bound stateWhat more is not realistic about this simulation?
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- We check the effect of the exchange rate on the resulting cross-relaxation rates.
See e.g. like: tail -n 15 outputKex5e* - What would be the consequence of "not so fast" exchange?
- run ./proteinLigandCalcNOESY.py triPepMod.pdb
- experiment with settings in parameters*.json files.
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