[gmx-users] j3 coupling
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jun 21 13:24:22 CEST 2002
On Fri, 21 Jun 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 ?
There are some tests out in the literature. As long as you have regulary
secondary structure it is probablye quite decent. I have done some
comparisons in a paper (Conformations of Gly-X-GLy peptides and
comparison with NMR experiments), you can download it from my homepage
below. Please look at the references in the paper especially.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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