This model reflects the process of ligand binding to R monomer while R dimer is incapable of binding a ligand. The A transition is binding, the B transition is dimerization. The model takes into account the fact that linewidth of the dimer signals is in fixed relationship to the linewidth of the monomer signals due to predictable increase in the rotational correlation time. Window function line broadening is taken into account (Hz units).
The model uses observed FWHH of monomer and calculates FWHH of dimer to pass to U-R2. To derive the dimer FWHH, I subtract the EM function line broadening (introduced with nmrpipe EM function; converted to 1/s units by the code) from monomer FWHH (gives the natural line width) and then multiply by a fixed factor I estimated theoretically and add line broadening back.
FWHH_R2 = (FWHH_R_monomer - EM_line_broadening_Hz*2*pi) * FWHH_R2_R_ratio + EM_line_broadening_Hz*2*pi
NOTE: This only works with DIRECT DIMENSION because we assume that EM function is the only broadening on top of the natural line width!
NOTE: line widths are in 1/s units, EM_line_broadening_Hz - in Hz!
'Rtotal', 'LRratio',
'log10(K_A)','log10(K_B)',
'k_2_A', 'k_2_B',...
'w0_R', 'w0_R2', 'w0_RL',
'FWHH_R_monomer', 'FWHH_R2_R_ratio', 'FWHH_RL', 'EM_line_broadening_Hz',
'ScaleFactor',
'LRcorrection' - a multiplication factor to adjust L/R values
fminbnd solver
Testing done in Tutorial_8.Overview_and_testing_three_state_model/U_R2_FWHHconstr_model