[gmx-users] NMR chemical shift restraints

[Mark Abraham]

On 21/06/2011 8:30 AM, Thomas Evangelidis wrote:
> Dear GROMACS users,
>
> I've read in the manual and in previous posts that NMR chemical shifts 
> can be computed from phi/psi angles. However, it was unclear whether 
> the inverse is possible with GROMACS, namely to use chemical shifts 
> (1H, 13C, 15N) as restraints (possibly as secondary structure 
> restraints with a given propensity) during MD simulations. I would be 
> grateful if any experienced member could clarify this for me.


Various kinds of (time-averaged) restraints can be imposed (details in 
the manual), and NMR data can be the source for these. For details of 
the latter, I can only suggest searching the literature for publications 
that report how they derived such restraints.

Mark