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Algorithmes pour la modélisation atomique de macromolécules en radiocristallographie à haute résolution

Abstract : This thesis discusses the problems of the model incompleteness and the computational problems at a very high resolution. The model incompleteness does not allow the determination of the exact values of structure factors in order to compare them with experimental data. A statistical approach suggests a new strategy for the refinement. At a very high resolution the usual models of anisotropic atoms cannot describe precisely the experimental diffraction data and are completed by gaussian diffractors placed in these peaks of the residual density. This simplified model is capable to reduce the R and R-free factors and to derive the topological characteristics of the electron density. An adaptation of the Sayre algorithm of structure factor calculation to the subatomic resolution accelerates this operation by 10-100 times in comparison with usual calculations.
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Submitted on : Thursday, March 29, 2018 - 10:45:18 AM
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Pavel Afonine. Algorithmes pour la modélisation atomique de macromolécules en radiocristallographie à haute résolution. Autre [cond-mat.other]. Université Henri Poincaré - Nancy 1, 2003. Français. ⟨NNT : 2003NAN10060⟩. ⟨tel-01746811⟩

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