Recently I encountered a problem about titration experiment for determining the binding constants for my manuscript. But I cannot find the free HypNMR software in website.Who could share the HypNMR software If possible? On the other hand, since I am not familiar with this software, would you guys give me some directions how to use this HypNMR? Thanks！
HypNMR is a program that may be used to determine equilibrium constants from chemical shifts in NMR spectra. It is assumed that the equilibrium is attained rapidly on the NMR time-scale such that the chemical shift for a given nucleus is a mol fraction-weighted average over all of the chemical species in which the nucleus is present. Data input is comprised of the frequencies (i.e. chemical shifts) of the NMR peaks in relation to the analytical concentrations of reagents in the solution and (optionally) its pH (or pD). The program can handle data in which the chemical shift(s) of one or more nuclei may be assigned in some spectra and not in others.
Dear Chengqiang,
I am using the free-ware program grace (https://en.wikipedia.org/wiki/Grace_%28plotting_tool%29) which has a nonlinear fit implemented.
The input is a x,y-table of chemical shifts (y in the formula below) versus a ligand concentration (x in uM) together with the concentration of the target (in the example below 100 uM). The fitted value A2 is the chemical shift of the free ligand, A0 is the difference of the chemical shifts between free and bound and A1 is the Kd (in uM if all values are given in uM). If you know A2 you can fix it and don't have to fit it.
y = A2+A0*((100+x+A1)-((100+x+A1)^2-4*(100*x))^0.5)/(2*x)
I hope this helps!
Cheers
Alfred
Hello,
If it is convenient to you, you can use Bindfit which is available online.
I found some papers in which the authors use this for NMR titration experiments. You can find the link below: http://app.supramolecular.org/bindfit/ (careful to the complex stoichiometry)
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