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Exponential Shake-and-Bake: theoretical basis and applications

Exponential Shake-and-Bake: theoretical basis and applications The simple cosine function used in the formulation of the traditional minimal principle and the related Shake-and-Bake algorithm is here replaced by a function of exponential type and its expected value and variance are derived. These lead to the corresponding exponential minimal principle and its associated Exponential Shake-and-Bake algorithm. Recent applications of the exponential function to several protein structures within the Shake-and-Bake framework suggest that this function leads, in general, to significant improvements in the success rate (percentage of trial structures yielding solution) of the Shake-and-Bake procedure. However, only in space group P1 is it presently possible to assign optimal values a priori for the exponential-function parameters. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Foundations of Crystallography International Union of Crystallography

Exponential Shake-and-Bake: theoretical basis and applications

Exponential Shake-and-Bake: theoretical basis and applications


Abstract

The simple cosine function used in the formulation of the traditional minimal principle and the related Shake-and-Bake algorithm is here replaced by a function of exponential type and its expected value and variance are derived. These lead to the corresponding exponential minimal principle and its associated Exponential Shake-and-Bake algorithm. Recent applications of the exponential function to several protein structures within the Shake-and-Bake framework suggest that this function leads, in general, to significant improvements in the success rate (percentage of trial structures yielding solution) of the Shake-and-Bake procedure. However, only in space group P1 is it presently possible to assign optimal values a priori for the exponential-function parameters.

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References (16)

Publisher
International Union of Crystallography
Copyright
Copyright (c) 1999 International Union of Crystallography
Subject
Shake-and-Bake, phase problem, exponential minimum function
ISSN
0108-7673
eISSN
1600-5724
DOI
10.1107/S0108767399003918
Publisher site
See Article on Publisher Site

Abstract

The simple cosine function used in the formulation of the traditional minimal principle and the related Shake-and-Bake algorithm is here replaced by a function of exponential type and its expected value and variance are derived. These lead to the corresponding exponential minimal principle and its associated Exponential Shake-and-Bake algorithm. Recent applications of the exponential function to several protein structures within the Shake-and-Bake framework suggest that this function leads, in general, to significant improvements in the success rate (percentage of trial structures yielding solution) of the Shake-and-Bake procedure. However, only in space group P1 is it presently possible to assign optimal values a priori for the exponential-function parameters.

Journal

Acta Crystallographica Section A: Foundations of CrystallographyInternational Union of Crystallography

Published: Sep 1, 1999

Keywords: Shake-and-Bake; phase problem; exponential minimum function.

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