[gmx-users] Karplus parameterization

David van der Spoel spoel at xray.bmc.uu.se
Thu Mar 12 12:05:35 CET 2009

XAvier Periole wrote:
> Dears,
> Anyone knows which parameterization of the Karplus equation
> is implemented in g_chi ?

Hm, I'm surprised to see this isn't in the source code with a 
please_cite call. My bad, this is at least one of them.

@Article{ Vuister93,
   author =       "G. W. Vuister and A. Bax",
   title =        "Quantitative {J} Correlation: A New Approach for
                   Measuring Homonuclear Three-Bond
                   {J(H$^N$-H$^{\alpha}$)} Coupling Constants in
                   {$^{15}$N}-Enriched Proteins",
   journal =      BTjacs,
   year =         1993,
   volume =       115,
   pages =        "7772-7777"
Smith, L.J., Sutcliffe, M.J., Redfield, C., and Dobson, C.M. 1991.
Analysis of φ and χ1 torsion angles for hen lysozyme in solution
from 1H NMR spin–spin coupling constants. Biochemistry, 30:

@Article{ LSmith96,
   author =       "L. J. Smith and K. A. Bolin and H. Schwalbe and
                   M. W. Mac{A}rthur and J. M. Thornton and
                   C. M. Dobson",
   title =        "Analysis of Main Chain Torsion Angles in Proteins:
                   Prediction of {NMR} Coupling Constants for Native
                   and Random Coil Conformations",
   journal =      BTjmb,
   year =         1996,
   volume =       255,
   pages =        "494-506"

> Best,
> XAvier.
> ----------------------------
> XAvier Periole
> MD-group
> University of Groningen
> The Netherlands
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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