Direct phasing by binary integer programming

Vladimir Y. Lunin Alexandre Urzhumtsev Alexander Bockmayr 1
1 MODBIO - Computational models in molecular biology
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : The phase problem is one of the major problems in crystallography. In the absence of phase information, a variety of electron density distributions is consistent with the observed magnitudes. This ambiguity may be reduced significantly if the distribution values are restricted to 0 or 1 values, i.e. when the object of search is an envelope rather than a continuous electron density distribution. The density values are linked to the observed magnitudes and unknown phases by a system of non­linear equations. We present a method to replace these equations by a system of linear inequalities. As a consequence, powerful tools of integer linear programming may be applied to solve the phase problem. This novel approach was tested on calculated and experimental data for a known protein structure. At the moment, the size of the grid for the envelope calculation is the major limitation of the approach. Nevertheless, even for a very small grid, some structure information can be extracted and used as a starting point for further phase improvement or as a way to solve the molecular replacement problem.
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Rapport
[Intern report] A01-R-307 || lunin01a, 2001, 12 p
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https://hal.inria.fr/inria-00100701
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Soumis le : mardi 26 septembre 2006 - 14:49:48
Dernière modification le : jeudi 11 janvier 2018 - 06:19:51

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  • HAL Id : inria-00100701, version 1

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Vladimir Y. Lunin, Alexandre Urzhumtsev, Alexander Bockmayr. Direct phasing by binary integer programming. [Intern report] A01-R-307 || lunin01a, 2001, 12 p. 〈inria-00100701〉

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