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Faculty of Science |
NMR Software and Manuals
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Academic-Liscence Software |
Queries and comments are welcome.
BRUKER Software (Commercial) liscenced to the Wolfson Centre:
| Program | Online Manual | Brief Description |
| XWINNMR | XWINNMR Manual | XWIN-NMR is the operating software for our spectrometer. All acquisition and processing is performed using this software. Access to the manual requires free registration, or you can find a hardcopy at the NMR Laboratory. |
| AURELIA | AURELIA Manual | AURELIA is used for the display, plotting and semi-automated analysis of 2D, 3D and 4D NMR datasets (J. Biomol. NMR, 6, 255-270, 1995). Access to the manual requires free registration, or you can find a hardcopy at the NMR Laboratory. |
| XWIN-PLOT | XWIN-PLOT Manual | XWIN-PLOT creates printouts of NMR data, including NMR spectra and other NMR-related data. XWIN-PLOT is an easy-to-use, object-oriented tool working on a What You See Is What You Get basis. Access to the manual requires free registration, or you can find a hardcopy at the NMR Laboratory. |
Academic-liscenced Software:
| PROGRAM | Online Manual | Brief Description |
| XPLOR | XPLOR Manual | X-PLOR is a program system for computational structural biology. X-PLOR explors the conformational space of macromolecules restrained to regions allowed by combinations of empirical energy functions and experimental data. |
| MOLMOL | MolMol Manual | MOLMOL is a molecular graphics program for displaying, analyzing, and manipulating the three-dimensional structure of biological macromolecules, with special emphasis on the study of protein or DNA structures determined by NMR. |
| GRASP | Grasp Manual | GRASP is a molecular visualization and analysis program. It is particularly useful for displaying and manipulating molecular surfaces electrostatic properties. |
| MARDIGRAS | Mardigras Manual | MARDIGRAS is a program for calculating proton-proton
distances and error bounds from cross-peak intensities measured from a
2D NOESY spectrum. It algorithm converts the intensity matrix
(non-observable intensities are supplied from a model) to a relaxation rate matrix, which is improved by an iterative procedure. |
| SPARKY | SPARKY Manual | Sparky displays processed NMR spectra. You can pick, assign, and integrate peaks using a graphical interface. You can work with any number of 2, 3 or 4 dimensional spectra simultaneously. The program has been developed to assist in structure determination of proteins, DNA and RNA. |
| CORMA | Corma Manual | CORMA is a program for calculating the dipole-dipole relaxation matrix for a system of protons and converting the matrix to intensities expected for a 2D-NOE experiment. |
| PROCHECK | PROCHECK Manual | Checks the stereochemical quality of a protein structure, producing a number of PostScript plots analysing its overall and residue-by-residue geometry. |
| DelPhi | DelPhi Manual | DelPhi calculates the electrostatic potential in and around a molecular system, using a finite difference solution to the Poisson-Boltzmann equation. It can be used to investigate electrostatic fields in a variety of molecular systems. |
| XPLO2D | XPLO2D Manual | This program performs several utility functions having to do with the input or output of X-PLOR. Used here to add hydrogens to stripped PDB files. |
| ISIS (MDL) | ISIS Manual | ISIS is a chemical drawing program distributed by MDL that produces WINDOWS-compatible figures. |
Queries and comments are welcome.
Last updated May, 2004|
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