Software
In relation to pulse sequence development and determination of structural parameters from experimental spectra the NMR group has continuously developed a large number of computer programs for special or more general use. The latter category includes SIMPSON being a software package for simulation of virtually all types of solid-state NMR experiments as well as the flexible tool SIMMOL for extraction of tensor parameters from PDB protein structures. More specialized software include programs for fast calculation of QCPMG spectra for half-integer quadrupolar nuclei and a software package, ASICS, for analysis of single-crystal NMR spectra. Both packages has facilities for iterative fitting of experimental spectra. In addition our free software includes files and the source code for REPULSION powder averaging.
SIMPSON
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SIMPSON is a general-purpose software package for simulation virtually all kinds of solid-state NMR experiments. Just set up the spin system, pulse sequence, and run the simulation. |
shAIC
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shAIC predicts chemical shifts accurately for proteins based on their structure using a statistical approach summing local and long-range contributions applying Akaikes Information Criterion to optimally parameterize the method. |
SIMMOL
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SIMMOL is a flexible tool for visualization and definition of NMR interaction tensors in macromolecular structures. So, if you have problems setting up the spin system for your SIMPSON simulations you benefit from using SIMMOL. Note that SIMMOL is now released as part of SIMPSON. |
iSampling
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iSampling is a small utility to ease the setup of experimental sampling conditions for multidimensional NMR experiments with optimal sensitivity. |
ASICS
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ASICS guides you through all steps in assignment, analysis, and presentation of single-crystal NMR data. |
EEHT
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Exact effective Hamiltonian theory for analysis of nuclear magnetic resonance experiments. Download the EEHT mathematica notebook here. |
Jun 6, 2011
by webmaster