Assignment of the relative configuration of organic compounds by NMR.

Results shown

Using NOE data, the relative configuration of several stereocenters can be determined by restrained floating chirality distance geometry calculations (fc-rDG). Several aspects, like number of NOEs are investigated. DG was chosen because the parametrization of organic molecules is very simple and therefore it is very accessible.

Literature cited

The following literature references are used for this poster:

  1. T. F. Havel, K. Wüthrich; J. Mol. Biol. (1985), 182, 281-291; C. M. Oshiro, J. Thomason, I. D. Kuntz; Biopolymers (1991), 31, 1049-1064.
  2. M. Kock, J. Junker; J. Mol. Model. (1997), Vol. 3, 403-407.
  3. J. Hirschler, B. Berger, M. Bolte; Acta Crystallogr. (1994), C50, 1279-1281.
  4. T. F. Havel, K. Wüthrich; Bull. Math. Biol. (1984), 46, 673-698.
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