Chirikjian Gregory S, Yan Yan
Department of Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA.
Acta Crystallogr A. 2012 Mar;68(Pt 2):208-21. doi: 10.1107/S010876731105118X. Epub 2012 Feb 7.
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.
分子置换（MR）是大分子晶体学中一种成熟的相位计算方法。在分子置换搜索中，需要探索运动空间，以确定大分子刚性模型在晶体学不对称单元中的合适位置。在本系列的第一篇论文中，已经表明，当赋予这个运动空间一个合适的合成算子时，它会形成一种称为拟群的代数结构。在第二篇论文中，将对这些分子置换搜索空间的几何性质进行探索和分析。这种分析包括这些空间的局部微分几何、全局几何和对称性质。
