High Order Analytic Translation Matrix Elements For Real Space Six-Dimensional Polar Fourier Correlations

David William Ritchie

    Research output: Contribution to journalArticle

    41 Citations (Scopus)

    Abstract

    Analytic expressions are presented for calculating translations of high-order three-dimensional expansions of orthonormal real spherical harmonic and Gaussian-type or exponential-type radial basis functions. When used with real spherical harmonic rotation matrices, the resulting translation matrices provide a fully analytic method of calculating six-dimensional real-space rotational translational correlations. The correlation algorithm is demonstrated by using an exhaustive search to superpose the steric density functions of a pair of similar globular proteins in a matter of seconds on a contemporary personal computer. It is proposed that the techniques described could be used to accelerate the calculation of e. g. real-space electron density correlations in molecular replacement, docking proteins into electron microscopy density maps, and searching the Protein Data Bank for structural homologues.

    Original languageEnglish
    Pages (from-to)808-818
    Number of pages10
    JournalJournal of Applied Crystallography
    Volume38
    DOIs
    Publication statusPublished - 2005

    Keywords

    • SLATER-TYPE ORBITALS
    • MOLECULAR-REPLACEMENT
    • PROTEIN DOCKING
    • CRYOELECTRON MICROSCOPY
    • OVERLAP INTEGRALS
    • SEARCH
    • COMPUTATION
    • ROTATION
    • MACROMOLECULES
    • IMPLEMENTATION

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