title: A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules.
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.
authors.affiliation: LCM3B, CNRS - Faculté des Sciences et Techniques, Université Henri Poincaré, Nancy 1, BP 239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Virginie
authors.initials: V
authors.lastname: Pichon-Pesme
authors.forename: Christian
authors.initials: C
authors.lastname: Jelsch
authors.forename: Benoit
authors.initials: B
authors.lastname: Guillot
authors.forename: Claude
authors.initials: C
authors.lastname: Lecomte
mesh_terms: D018360:Crystallography, X-Ray; D030562:Databases, Protein; D004583:Electrons; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012542:Scattering, Radiation; D012984:Software; D055672:Static Electricity
chemical_list: D010455:Peptides; D011506:Proteins