NMR coupling constants

Hi,

I came across an interesting source on predicting coupling constants for NMR spectra. This would let us add another level of accuracy to our predicted NMR plots.

http://mestrelab.com/mestrej.html

Basically, a program would go from the torsion angles (which we have) to predict the J values. If anyone is interested, I can help them with the appropriate papers and pointers into the code.

Cheers,
-Geoff

Dear all,
the mestrej stuff i wrote many years ago. After that, i wrote the
NMRDev program, which has a very complete API for computation of
scalar couplings as well a quite complete GUI. The program uses its
own molecular API, but should not be difficult to create a glue
between the two programs, I have written some tutorial in the use of
this software, and I hope they will be on the webpage of the project
in Christmas. A paper will be published hopefully in the first
semester of 2010
you can take a look and download the software at,
http://magcid.uvigo.es/~armando/nmrdev/nmrdev.html
Best wishes
Armando Navarro Vazquez, phD
Departamento de Q. Organica
Facultade de Quimica
Universidade de Vigo

Hi,

I came across an interesting source on predicting coupling constants
for NMR spectra. This would let us add another level of accuracy to
our predicted NMR plots.

http://mestrelab.com/mestrej.html

Basically, a program would go from the torsion angles (which we
have) to predict the J values. If anyone is interested, I can help
them with the appropriate papers and pointers into the code.

Cheers,
-Geoff

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