Incorporation of fast Fourier transforms to speed restrained least‐squares refinement of protein structures
Incorporation of fast Fourier transforms to speed restrained least‐squares refinement of protein structures
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结合快速傅里叶变换来限制蛋白质结构的速度限制最小二乘精修
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发表时间：
1987
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通讯作者：
B. Finzel
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作者：
B. Finzel
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.
