Auremol

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 .

Features:

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




© 2006 - 2017 Institut für Biophysik und physikalische Biochemie / Universität Regensburg
webmaster / Impressum

Es tut sich was!

AUREMOL 2.4.2 (Windows)

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