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Int J Data Min Bioinform. 2009;3(2):205-27.

Spherical-harmonic decomposition for molecular recognition in electron-density maps.

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Department of Computer Sciences, University of Wisconsin, 1210 W. Dayton St., Madison, WI, USA.


Several methods for automatically constructing a protein model from an electron-density map require searching for many small protein-fragment templates in the density. We propose to use the spherical-harmonic decomposition of the template and the maps density to speed this matching. Unlike other template-matching approaches, this allows us to eliminate large portions of the map unlikely to match any templates. We train several first-pass filters for this elimination task. We show our new template-matching method improves accuracy and reduces running time, compared to previous approaches. Finally, we extend our method to produce a structural-homology detection algorithm using electron density.

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