Journal of Biomolecular NMR

, Volume 1, Issue 3, pp 305–309 | Cite as

Direct NOE refinement of biomolecular structures using 2D NMR data

  • A. M. J. J. Bonvin
  • R. Boelens
  • R. Kaptein
Short Communications

Summary

A set of computer programs called DINOSAUR has been developed, which allows the refinement of biomolecular structures directly from 2D NOE intensities. The NOE restraining potential implemented emphasises the weak intensities corresponding to larger distances which are more likely to determine the three-dimensional structure. An approximation based on a two-spin approximation is proposed for the gradient of the NOE intensities instead of the exact solution which is extremely time-consuming. The DINOSAUR routines have been implemented in various refinement programs (Distance bound Driven Dynamics, Molecular Dynamics and Energy Minimisation) and tested on an eight-residue model peptide.

Keywords

Direct NOE refinement Biomolecular structure Molecular dynamics 2D NMR 

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Copyright information

© ESCOM Science Publishers B.V 1991

Authors and Affiliations

  • A. M. J. J. Bonvin
    • 1
  • R. Boelens
    • 1
  • R. Kaptein
    • 1
  1. 1.Bijvoet CenterUniversity of UtrechtUtrechtThe Netherlands

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