| 1 | Author | N. Ghermani, C. Lecomte, N. Bouhmaida | Requires cookie* |
| Title | Electrostatic Potential from High-Resolution X-Ray Diffraction. Application to a Pseudo-Peptide Molecule  | ||
| Abstract | The calculation of the electrostatic potential of a molecule removed from the crystal lattice is derived from the parameters obtained by a kappa refinement and by a Hansen-Coppens electron density model. These calculations in direct space are applied to N-acetyl-a,/?-dehydrophenylalanine; deformation potentials calculated by Fourier transformation are compared to those obtained in direct space. | ||
| Reference | Z. Naturforsch. 48a, 91—98 (1993); received December 23 1991 | ||
| Published | 1993 | ||
| Keywords | Electrostatic potential, Kappa refinement, Multipole refinement, Peptides, Net charges | ||
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