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  Nonuniform Fourier transforms for rigid-body and multidimensional rotational correlations

Bajaj, C., Bauer, B., Bettadapura, R., & Vollrath, A. (2013). Nonuniform Fourier transforms for rigid-body and multidimensional rotational correlations. SIAM Journal on Scientific Computing, 35(4), B821-B845. doi:10.1137/120892386.

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Bajaj, Chandrajit, Author
Bauer, Benedikt1, Author           
Bettadapura, Radhakrishna, Author
Vollrath, Antje, Author
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1Research Group Evolutionary Theory, Max Planck Institute for Evolutionary Biology, Max Planck Society, ou_1445641              

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Free keywords: fast Fourier methods; rigid-body motions; match and fit; exhaustive search; fast correlations
 Abstract: The task of evaluating correlations is central to computational structural biology. The rigid-body correlation problem seeks the rigid-body transformation (R, t), R ∈ SO(3), t ∈ R3, that maximizes the correlation between a pair of input scalar-valued functions representing molecular structures. Exhaustive solutions to the rigid-body correlation problem take advantage of the fast Fourier transform to achieve a speedup with respect to either the sought translation or rotation. We present PFcorr, a new exhaustive solution, based on the nonequispaced SO(3) Fourier transform, to the rigid-body correlation problem; unlike previous solutions, ours achieves a combination of translational and rotational speedups without requiring equispaced grids. PFcorr can be straightforwardly applied to a variety of problems in protein structure prediction and refinement that involve correlations under rigid-body motions of the protein. Additionally, we show how it applies, along with an appropriate flexibility model, to analogues of the above problems in which the flexibility of the protein is relevant.

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Language(s): eng - English
 Dates: 2012-09-242013-04-152013-07-092013
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1137/120892386
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Title: SIAM Journal on Scientific Computing
Source Genre: Journal
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Publ. Info: Philadelphia, PA : SIAM
Pages: - Volume / Issue: 35 (4) Sequence Number: - Start / End Page: B821 - B845 Identifier: ISSN: 1064-8275 (print)
ISSN: 1095-7197 (online)
CoNE: https://pure.mpg.de/cone/journals/resource/954928546248