Module mmq_cr72
source code
The CR72 model extended for MMQ CPMG data, called the MMQ CR72
model.
Description
This module is for the function, gradient and Hessian of the MMQ CR72
model.
References
The Carver and Richards (1972) 2-site model for all times scales was
extended for multiple-MQ (MMQ) CPMG data by:
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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. (DOI: 10.1021/ja039587i).
Links
More information on the MMQ CR72 model can be found in the:
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r2eff_mmq_cr72(r20=None,
pA=None,
dw=None,
dwH=None,
kex=None,
cpmg_frqs=None,
inv_tcpmg=None,
tcp=None,
back_calc=None)
The CR72 model extended to MMQ CPMG data. |
source code
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eta_scale = 0.353553390593
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__package__ = ' lib.dispersion '
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Imports:
arccosh,
cos,
cosh,
isfinite,
fabs,
log,
min,
max,
sin,
sqrt,
sum,
fix_invalid,
masked_greater_equal,
masked_where
r2eff_mmq_cr72(r20=None,
pA=None,
dw=None,
dwH=None,
kex=None,
cpmg_frqs=None,
inv_tcpmg=None,
tcp=None,
back_calc=None)
| source code
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The CR72 model extended to MMQ CPMG data.
This function calculates and stores the R2eff values.
- Parameters:
r20 (numpy float array of rank [NS][NM][NO][ND]) - The R2 value in the absence of exchange.
pA (float) - The population of state A.
dw (numpy float array of rank [NS][NM][NO][ND]) - The chemical exchange difference between states A and B in rad/s.
dwH (numpy float array of rank [NS][NM][NO][ND]) - The proton chemical exchange difference between states A and B in
rad/s.
kex (float) - The kex parameter value (the exchange rate in rad/s).
cpmg_frqs (numpy float array of rank [NS][NM][NO][ND]) - The CPMG nu1 frequencies.
inv_tcpmg (numpy float array of rank [NS][NM][NO][ND]) - The inverse of the total duration of the CPMG element (in inverse
seconds).
tcp (numpy float array of rank [NS][NM][NO][ND]) - The tau_CPMG times (1 / 4.nu1).
back_calc (numpy float array of rank [NS][NM][NO][ND]) - The array for holding the back calculated R2eff values. Each
element corresponds to one of the CPMG nu1 frequencies.
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