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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:
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
AUREMOL 2.4.2 (Windows)
This time limited software version is free of charge (100 days after installation, no additional license required).
