NS CPMG 2-site expanded
Intro
The relaxation dispersion model for the numeric solution (NS) to the Bloch-McConnell equations for SQ CPMG-type data. This uses the Maple expanded and fast equations from Nikolai Skrynnikov. The model is labelled as NS CPMG 2-site expanded in relax.
This type of model can be called silico derived, as it is a computer-assisted derivation for the equivalent computations, of the much more expensive numerical matrix-form.
Parameters
The NS CPMG 2-site expanded model has the parameters {$R_2^0$, $...$, $p_A$, $\Delta\omega$, $k_{ex}$}.
Code
The library code.
http://svn.gna.org/viewcvs/*checkout*/relax/trunk/lib/dispersion/ns_cpmg_2site_expanded.py?revision=HEAD
Reference
The reference for the NS CPMG 2-site expanded model is:
- Tollinger, M., Skrynnikov, N. R., Mulder, F. A. A., Forman-Kay, J. D., and Kay, L. E. (2001). Slow dynamics in folded and unfolded states of an sh3 domain. J. Am. Chem. Soc., 123(46), 11341-11352. (10.1021/ja011300z).
This function is exact, just as the explicit Bloch-McConnell numerical treatments. It comes from a Maple derivation based on the Bloch-McConnell equations. It is much faster than the numerical Bloch-McConnell solution. It was derived by Nikolai Skrynnikov and is provided with his permission.
Code origin
The code originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see U{http://thread.gmane.org/gmane.science.nmr.relax.devel/4138}, U{https://gna.org/task/?7712#comment2} and U{https://gna.org/support/download.php?file_id=18262}).
Links to the copyright licensing agreements from all authors are:
- Nikolai Skrynnikov, U{http://article.gmane.org/gmane.science.nmr.relax.devel/4279},
- Martin Tollinger, U{http://article.gmane.org/gmane.science.nmr.relax.devel/4276},
- Paul Schanda, U{http://article.gmane.org/gmane.science.nmr.relax.devel/4271},
- Mathilde Lescanne, U{http://article.gmane.org/gmane.science.nmr.relax.devel/4138},
- Dominique Marion, U{http://article.gmane.org/gmane.science.nmr.relax.devel/4157}.
Links
The implementation of the NS CPMG 2-site expanded model in relax can be seen in the:
