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Incorporation of fast Fourier transforms to speed restrained least‐squares refinement of protein structures
Author(s) -
Finzel B. C.
Publication year - 1987
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889887087144
Subject(s) - computation , fourier transform , acceleration , algorithm , fast fourier transform , computer science , least squares function approximation , function (biology) , crystal structure , crystallography , computational science , chemistry , physics , mathematics , mathematical analysis , classical mechanics , statistics , estimator , evolutionary biology , biology
Modifications to the restrained least‐squares refinement program of Hendrickson & Konnert [ Biomolecular Structure, Function, Conformation, and Evolution , edited by R. Srinivasan, pp. 43–57 (1980). Oxford: Pergamon Press] are described that result in dramatic acceleration of the refinement of protein structures. Proven fast‐Fourier‐transform‐based algorithms for computing structure factors and least‐squares matrix elements are incorporated that reduce up to a hundredfold the computation time required for a single cycle. The modified program is shown to give results comparable to refinement by conventional methods and has been successfully applied to the refinement of several protein crystal structures.