On Tue, Apr 08, 2014, Neha Gandhi wrote:
>
> Ptraj/Cpptraj has J-coupling function and Karplus.txt consists of constants
> for side-chain torsions (around CA-CB atoms). Is there a way to calculate
> J-coupling round the backbone torsion phi? If somebody can direct me to a
> paper with relevant values, I might be able to edit the Karplus.txt file.
It's not recent, but the paper below has suggested Karplus fits for all six
3-bond J couplings about the phi angle. I'm sure things haven't changed very
much, but a citation search on this might reveal more recent fits.
...regards...dac
%A D.A. Case
%A C. Scheurer
%A R. Brüschweiler
%T Static and Dynamic Effects on Vicinal Scalar J Couplings in Proteins
and Peptides: A MD/DFT Analysis
%J J. Am. Chem. Soc.
%V 122
%P 10390-10397
%D 2000
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Received on Tue Apr 08 2014 - 05:30:02 PDT
