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  • Title: A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules.
    Author: Pichon-Pesme V, Jelsch C, Guillot B, Lecomte C.
    Journal: Acta Crystallogr A; 2004 May; 60(Pt 3):204-8. PubMed ID: 15103162.
    Abstract:
    The differences between two databases describing the polypeptide main chain in terms of charge-density parameters, directly usable in protein structure refinements, are discussed. These databases contain averaged multipole populations of peptide pseudo-atoms obtained from refinement against theoretical simulated data and against high-resolution experimental data on small peptide or amino acid molecules. The main discrepancy becomes apparent when electrostatic properties are calculated.
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