Follow-up Comment #7, task #7712 (project relax):
The attached files are the code/scripts from Mathilde Lescanne and Dominique
Marion for fitting the 'MQ NS 2-site' model (the multi-quantum 2-site
numerical solution). Also attached is a screenshot of the equations used.
These were sent for incorporation into relax via a private email from
Dominique Marion. Some text from that email which is of use for the
implementation is:
"""
Please find enclosed the two pieces of software that Mathilde wrote to analyze
the MQ exchange experiments. The equations for the MQ evolution have been
reported in two papers (1, 2) from Lewis Kay's lab but these two papers use
different notations... Mathilde has used the notation described the first
reference (1) (cf enclosed screen capture). The equations of interest start at
line #93 of "fitting_main.py".
(1) Korzhnev, D. M., Kloiber, K., Kanelis, V., Tugarinov, V., and Kay, L. E.
(2004) Probing Slow Dynamics in High Molecular Weight Proteins by Methyl-TROSY
NMR Spectroscopy: Application to a 723-Residue Enzyme. J Am Chem Soc 126,
3964–3973
(2) Korzhnev, D. M., Kloiber, K., and Kay, L. E. (2004) Multiple-Quantum
Relaxation Dispersion NMR Spectroscopy Probing Millisecond Time-Scale Dynamics
in Proteins: Theory and Application. J Am Chem Soc 126, 7320–7329
"""
(file #19140, file #19141, file #19142)
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Additional Item Attachment:
File name: fitting_main.py Size:14 KB
File name: dfdfdigj.jpg Size:94 KB
File name: InputFilesReading.py Size:5 KB
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[task #7712] Numerical integration of the Bloch-McConnell equations to the relaxation dispersion analysis.