title: Hierarchical analysis of promolecular full electron-density distributions: description of protein structure fragments.
abstract: A theoretical method is applied to describe protein structures in terms of hierarchically related substructures. The approach is based on the location of local maxima (peaks) in promolecular electron-density (ED) distributions established at various smoothing levels. Promolecular ED distributions are generated using either the Promolecular Atom Shell Approximation (PASA) representation or the ED are calculated using the Cromer-Mann coefficients. The analysis of the decomposition patterns of a protein structure in its native and hypothetical extended conformations showed that the amino-acid residues have a similar decomposition pattern regardless of their position in the protein sequence, the protein conformation and the influence of the crystal packing. A link is proposed with model-building tools in protein structure determination from diffraction data.
authors.affiliation: Laboratoire de Physico-Chimie Informatique, Facultés Universitaires Notre-dame de la Paix, Rue de Bruxelles 61, B5000 Namur, Belgium. laurence.leherte@fundp.ac.be
authors.forename: Laurence
authors.initials: L
authors.lastname: Leherte
mesh_terms: D000465:Algorithms; D003460:Crystallization; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D010446:Peptide Fragments / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D010446:Peptide Fragments; D011506:Proteins