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
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 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 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 is a small utility to ease the setup of experimental sampling
conditions for multidimensional NMR experiments with optimal sensitivity.
ASICS guides you through all steps in assignment, analysis, and
presentation of single-crystal NMR data.
Exact effective Hamiltonian theory for analysis of nuclear magnetic resonance
experiments. Download the EEHT mathematica notebook
Jun 6, 2011