[gmx-users] Calculate NMR shift from simulation

[Tushar Ranjan Moharana]

Hi everyone ,
I have the shift in peak of amide proton and amide nitrogen of my protein
in various polar organic solvent (40% solvent and rest water). I have
simulated the protein in same condition. There is no major structural
difference observed both by CD (ellipticity) and by simulation. The shift
in peak is of the order of .5 ppm for proton and 2 ppm for nitrogen (pure
water vs 40% solvent). Can anybody suggest me how to correlate my
simulation and observed shift? I mean which parameter I should calculate?

I have calculated difference in hydrogen bonding (pure water vs 40%
solvent) also number of solvent molecule within 0.4 nm. However nothing
correlated with observed shift (correlation coefficient less than 0.02).

Any advice is precious and I am thankful for the same.



"A society with free knowledge is better than a society with free food"

Tushar Ranjan Moharana
B. Tech, NIT Warangal
Ph D Student, CCMB