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  • Using graphlet degree vectors to predict atomic displacement parameters in protein structures [Elektronski vir]
    Pražnikar, Jure
    In structural biology, atomic displacement parameters, commonly used in the form of B values, describe uncertainties in atomic positions. Their distribution over the structure can provide hints on ... local structural reliability and mobility. A spatial macromolecular model can be represented by a graph whose nodes are atoms and whose edges correspond to all interatomic contacts within a certain distance. Small connected subgraphs, called graphlets, provide information about the wiring of a particular atom. The multiple linear regression approach based on this information aims to predict a distribution of values of isotropic atomic displacement parameters (B values) within a protein structure, given the atomic coordinates and molecular packing. By modeling the dynamic component of atomic uncertainties, this method allows the B values obtained from experimental crystallographic or cryo-electron microscopy studies to be reproduced relatively well.
    Source: Acta crystallographica. Section D, Structural biology.. - ISSN 2059-7983 (Vol. D79, 2023, str. 1-11)
    Type of material - e-article ; adult, serious
    Publish date - 2023
    Language - english
    COBISS.SI-ID - 174107907

    Link(s):

    https://onlinelibrary.wiley.com/iucr/doi/10.1107/S2059798323009142
    https://doi.org/10.1107/S2059798323009142
    DOI

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