spoel at xray.bmc.uu.se
Mon Dec 2 18:50:33 CET 2002
On Mon, 2002-12-02 at 17:18, Dmitry Kovalsky wrote:
> Hi there
> I'm wondering how one can compares a J-coupling data obtained from MD
> simulation with that from NMR experiment? I mean, what is an acceptable
> deviation between them?
1 Hz is acceptable I would say, but the J curve flcutuates quite a bit
(try plotting it for e.g. Jnh).
I have achieved 0.4 Hz for 7 out 8 residues in random coil GXG peptides
(Biochem. Cell. Biol. 76 (164-170), 1998, pdf on my homepage, see below)
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://xray.bmc.uu.se/~spoel
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