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of the hour:
Daniel Hießl
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OS: License: Freeware
FIRM 2.0 - Full Iterative Relaxation Matrix program (Stephen Edmondson)
Interactive program (fortran) for calculating NOEs of a structural model using the relaxation matrix approach.
Distances, corrected for the effects of spin diffusion, can be back-calculated from experimetal NOEs using a hybrid relaxation matrix derived from experimental and calculated NOE intensities.
Internal motions can be simulated using an N-site jump model for methyl groups, aromatic ring flip-flop, atomic order parameters (S), and spectral density functions (Jn) calculated from correlation functions for selected proton pairs.
mcFIRM - Monte Carlo version of FIRM
Procedures for implementing a Monte Carlo error analysis to determine the precision of an NMR-refined structure. mcFIRM is included with the FIRM package.
product operator - a mathematica notebook (John Shriver)
Performs product operator calculations for describing pulse sequences using the Mathematica programing language.
Two versions available; the Cartesian for a vector description of pulse sequences, and one using a spherical basis set suitable for following coherence order and phase cycling.
Runs on any Mac or PC. Requires Mathematica.
trj2jn - md TRaJectory TO sepctral density functions J(N) (Stephen Edmondson)
Fortran program calculates correlation functions and spectral density functions for selected atom pairs from AMBER molecular dynamics trajectory files.
Ouput can be used with FIRM to accurately calculate the effects of internal motions on the NOE of selected atom pairs.
http://daffy.uah.edu/nmr/nmrware.html
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