NMR based protein structure determination and drug design require the application of many different bioinformatical tools for the direct NMR data evaluation as well as for structural calculation and ligand docking. Part of the software developed in the research group of Prof. Dr. Dr. Hans Robert Kalbitzer at the Institute of Biophysics and Physical Biochemistry of the University of Regensburg in cooperation with Kalbitzer Innovations UG and Bruker Biospin GmbH can be downloaded here.
AUREMOL represents a large software package that can be used for the NMR data evaluation at all essential levels: representation of sets of n-dimensional NMR spectra, data processing including improvement of spectral quality, artifact reduction and feature extraction, automated spectral assignment. Simulation routines for n-dimensional homo- and heteronuclear spectra are provided that can be used for extracting the information required for structure determination. A number of other tools are included, e.g. tools for quality control of biomacromolecules, and the analysis of ligand interactions and high pressure NMR spectroscopy. The use of AUREMOL is free of charge for 100 days. A permanent licence can be obtained.
PERMOL+ is a program for homology modelling of protein structures, protein-protein and protein-ligand complexes with and without experimental restrains. It can b downloaded free of charge.
UASCB is a program for the calculation of unbiased chemical shifts.
IndirectRef performes indirect referencing of heteronuclear NMR spectra. It can be downloaded free of charge.
