High-order analytic translation matrix elements for real-space six-dimensional polar Fourier correlations

David Ritchie 1, *
* Auteur correspondant
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.
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Article dans une revue
Journal of Applied Crystallography, International Union of Crystallography, 2005, 38 (5), pp.808-818. 〈10.1107/S002188980502474X〉
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https://hal.inria.fr/inria-00434270
Contributeur : David Ritchie <>
Soumis le : samedi 21 novembre 2009 - 16:40:10
Dernière modification le : mardi 28 novembre 2017 - 15:18:03

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David Ritchie. High-order analytic translation matrix elements for real-space six-dimensional polar Fourier correlations. Journal of Applied Crystallography, International Union of Crystallography, 2005, 38 (5), pp.808-818. 〈10.1107/S002188980502474X〉. 〈inria-00434270〉

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