Builds on orientational principles to allow the efficient interactive calculation and analysis of residual dipolar couplings (RDCs). REDCAT provides a user-friendly program with a graphical-user-interface permitting interaction that can be used for automated data analysis sessions. It includes combined analyses, inclusion of a flexible selection mechanism, imports/exports functions and improvement of the core computational engine.
Predicts magnitude and orientation of the steric component of a molecular alignment tensor. PALES uses the molecule’s three-dimensional (3D) shape to make its prediction. It is not limited to nearly neutral alignment media and can be applied to proteins, nucleic acids and oligosaccharides. The tool can be employed to verify the correctness of derived structures and to evaluate multiple-conformer models for flexible proteins.
Allows users to handle multidimensional nuclear magnetic resonance (NMR) data. Nmrglue is a module whose main functions are reading, writing, and interacting with spectral data from multiple commons formats: Bruker, Nmrpipe, Sparky ,Varian/Agilent, Simpson, Rowland. Moreover, the software also includes several common functions for processing the submitted data such as apodization, spectral shifting, or baseline smoothing and flattening. Besides, additional data formats can be implemented.
Provides a suite for trans-omics approaches. ECOMICS is composed of four components: (i) E-class, for taxonomic classification of prokaryotic and eukaryotic DNA sequences, (ii) FT2B to process nuclear magnetic resonance (NMR) spectra for downstream chemical analyses, (iii) Bm-Char which perform an assignment of specific compounds in lignocellulose, and (iv) HetMap to identify and visualize heterogeneous data and correlation matrices.
Permits users to prepare and run calculations. MaxOcc hides complexity of the interaction with the grid. Its calculations are run on the WeNMR grid, allowing a few hundred conformations to be analyzed simultaneously. This tool accepts as input data both paramagnetic Nuclear Magnetic Resonance (NMR) data (pcs, rdc and/or pre data) and Small-Angle X-ray Scattering (SAXS) profiles. It streamlines preparation of input data and the retrieval and analysis of the calculation results.
Assists in the sequential nuclear magnetic resonance (NMR) resonance assignment of intrinsically disordered proteins. ncIDP-assign is an extension for the nuclear magnetic resonance (NMR) assignment program SPARKY. The software matches, connects and assigns consecutive residues. It accelerates the process of sequential resonance assignment of large intrinsically disordered proteins by reducing the level of assignment ambiguities.