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.
Provides a complete software environment for bio nuclear magnetic resonance (NMR) data. NMRbox was developed to simplify discovery and use of NMR software. It also permits users to facilitate software development, deployment, and support. This server also complements BioMagResBank (BMRB), the international data repository for biomolecular NMR data, by simplifying and enriching depositions. It finally provides multiple tools for achieving reproducibility of biomolecular NMR studies.
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.
Automates the elimination of noise peaks. Filt Robot employs convolutional neural networks (CNN) to recognize peaks for obtaining nuclear magnetic resonance (NMR) signal assignments and 3D structures. It can provide quality factors for the identified peaks. This tool finds the maximal data point in a square for 2D or cubic for 3D sub-matrix to retrieve peak positions. It uses quadratic interpolation over the closest three points in each dimension.
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