Time Averaged Distance Restraints in NMR Based Structural Refinement

  • Andrew E. Torda
  • Ruud M. Scheek
  • Wilfred F. van Gunsteren
Part of the NATO ASI Series book series (NSSA, volume 225)


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.


Conformational Space Distance Restraint Distance Geometry Trajectory Average GROMOS Force 
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Copyright information

© Springer Science+Business Media New York 1991

Authors and Affiliations

  • Andrew E. Torda
    • 1
  • Ruud M. Scheek
    • 1
    • 2
  • Wilfred F. van Gunsteren
    • 1
  1. 1.Physical Chemistry DepartmentETH ZentrumZürichSwitzerland
  2. 2.Laboratory of Physical ChemistryUniversity of GroningenAG GroningenThe Netherlands

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