On Fri, Jun 21, 2002, Yuguang Mu wrote:
> Do you know some discusses about the degree of accuracy of the Karplus
> relation of J3 coupling for H-N-Ca-Ha ?
> How much can we rely on it ?
>
Very good curves are known for proteins. See, e.g.
%A R. Brüschweiler
%A D.A. Case
%T Adding harmonic motion to the Karplus relation for spin-spin couplings
%J J. Am. Chem. Soc.
%V 116
%P 11199-11200
%D 1994
%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
%A A.C. Wang
%A A. Bax
%T Determination of the backbone dihedral angles `phi` in human ubiquitin
%from reparaetrized empirical Karplus equations
%J J. Am. Chem. Soc.
%V 118
%P 2483-2494
%D 1996
%A J.M. Schmidt
%A M. Blmel
%A F. Löhr
%A H. Rüterjans
%T Self-consistent \*{3\*}J coupling analysis for the joint calibration of
Karplus coefficients and evaluation of torsion angles
%J J. Biomol. NMR
%V 14
%P 1-12
%D 1999
..hope this helps....dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Fri Jun 21 2002 - 07:49:40 PDT
