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-α,β-dehydrophenylalanine; deformation potentials calculated by Fourier transformation are compared to those obtained in direct space.
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Ghermani et al. (1993) studied this question.