Mathematical aspects of molecular replacement. II. Geometry of motion spaces.

IF 1.8 4区材料科学 Acta Crystallographica Section A Pub Date : 2012-03-01 Epub Date: 2012-02-07 DOI:10.1107/S010876731105118X

Gregory S Chirikjian, Yan Yan

引用次数: 13

Abstract

Molecular replacement (MR) is a well established computational method for phasing in macromolecular crystallography. In MR searches, spaces of motions are explored for determining the appropriate placement of rigid models of macromolecules in crystallographic asymmetric units. In the first paper of this series, it was shown that this space of motions, when endowed with an appropriate composition operator, forms an algebraic structure called a quasigroup. In this second paper, the geometric properties of these MR search spaces are explored and analyzed. This analysis includes the local differential geometry, global geometry and symmetry properties of these spaces.

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分子置换的数学方面。2运动空间的几何学。

分子置换(MR)是大分子晶体学中一种成熟的分相计算方法。在磁共振搜索中，探索运动空间以确定在晶体不对称单元中大分子的刚性模型的适当位置。在本系列的第一篇论文中，我们证明了这个运动空间，当赋予一个适当的复合算子时，形成一个称为拟群的代数结构。在第二篇论文中，对这些磁共振搜索空间的几何性质进行了探索和分析。分析了这些空间的局部微分几何、整体几何和对称性质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.

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