Time Averaged Distance Restraints in NMR Based Structural Refinement
We discuss a method for the refinement of NMR based solution structures which attempts to account for the effect of mobility on measured NMR data. Rather than regard the NOE as a measure of a static distance, we attempt to account for the fact that the measured quantity actually reflects a time averaged property of the molecule.
A penalty function, suitable for incorporation into molecular dynamics simulations, is described which perturbs a system only to the extent necessary to ensure that a trajectory average is consistent with measured interproton distances.
Finally, we present some results which suggest wide applicability for the method, while also noting the limitations and scope for improvement.
KeywordsConformational Space Distance Restraint Distance Geometry Trajectory Average GROMOS Force
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