AUREMOL is a software package for automated NMR spectrum evaluation and protein structure determination, compatible with AURELIA and developed in cooperation with
Bruker Corp and Kalbitzer Innovations .


Display of multidimensional NMR spectra

Postprocessing of NMR spectra

  • Water signal suppression by SSA
  • Spectral improvement by ICA
  • Automated base line correction

Automated adaptive peak picking in n-dimensions

  • Threshold-based peak picking
  • Adaptive peak picking
  • Bayesian signal recognition

Automated assignment of the NOESY cross peaks

  • Optimization of chemical shift lists for a given nD-spectrum
  • Probabilistic assignments of NOESY cross peaks from a distance data base

Simulation of 2D NOESY and 3D NOESY-HSQC spectra using the complete relaxation matrix formalism including

  • Homo- and heteronuclear dipolar relaxation
  • Relaxation via chemical shift anisotropy
  • Various spectral density functions including anisotropic tumbling and internal motions
  • Calculation of T2
  • Simulation of J-coupling

Calculation of interatomic distances and error intervals using the complete relaxation matrix formalism

NMR structural refinement

  • Refinement from x-ray structures
  • Calculation of substitute restraints

Calculation of NMR-R-factors

Ligand-Interaction with proteins and identification of binding sites

  • Simulated annealing based homology modeling of proteins and protein complexes
  • Calculation of combined chemical shifts and definition of binding sites
  • Automated assignment of HSQC spectra from NOESY data and x-ray structures

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AUREMOL 2.4.2 (Windows)

This time limited software version is free of charge (100 days after installation, no additional license required).