Brendan Duggan’s (UCSD) NOESY NMR data, utility in FF fitting or benchmark
DM – Offered to share NOESY NMR data with us. Offered to do additional measurements of organic molecules in solvent. My experience is that the tools to predict this data from simulation aren’t very good.
CC – For NOESYs there’s a simple model where you assume that signal is proprotational to 1/r^6, which is OK, but there’s a lot of discussion on how to do it better but no consensus on how to actually do it.
CBy – I did a bit of NOESY work back n the day. Used the data in conjunction with j-couplings, which paints a clearer pitures. If you also have transannular info you get a good diea of the 3D shape. NOESYs can basically tell you cis/trans/gauche info but it’s mostly just really local. Also, that 1/r^6 if an ENSEMBLE average, so you don’t know whether it’s a large population at medium distance, or a small population at a large distance. However, all the sources of liquid-state data are going to be complex like this. I’d recommend talking to David Case about this - He’s done a lot of work in the area
DM – (Shows some SMILES of the proposed datasets. Several macrocycles (like 15 membered rings, posted in Slack:
DM – Nobody is looking at this currently, may be a good rotation student project. Could still run the sims and see how the data actually does look compared to the experimental data.
CBy – Would be handy to look at this.
MG – If I had someone to look at this it would be cool to look into. The varied solvents make it especially interesting.
DM – It’s particularly exciting because we could get on-demand experiments done in chemical areas of interest
CBy – Reminds me of ionophore projects
MG – Matt Jacobs(?) had looked into this using macrocycles.