论文标题
弹壳分解的程序和算法在太空中振荡功能的分解
Programs and algorithms for the shell decomposition of oscillating functions in space
论文作者
论文摘要
在大分子晶体学或冷冻电子显微镜中对原子模型的真实空间细化拟合了模型与实验获得的地图。这需要生成有限分辨率的模型图，此外可能会从一个分子区域到另一个分子区域不同。计算图作为原子贡献的总和要求这些贡献反映了实验图的局部分辨率。优化这些贡献参数的可能性意味着将其表示为原子坐标，位移因子和最终分辨率的函数。最近，Urzhumtsev＆Lunin（Biorxiv，10.1101/2022.03.28.486044）建议分解有限的分辨率原子图像，并且更广泛地在太空中具有更通常的对称性振荡功能，以分析所有特殊设计的术语分析所有原子质参数。每个项是集中在球形壳中的球体对称函数。在这里，我们描述了进行振荡功能的壳分解的软件和各自的算法。
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from one molecular region to another. Calculating such map as a sum of atomic contributions requires that these contributions reflect the local resolution of the experimental map. A possibility to refine the parameters of these contribution means to express it as a function of atomic coordinates, displacement factor and eventually of resolution. Recently, Urzhumtsev & Lunin (BioRxiv, 10.1101/2022.03.28.486044) suggested to decompose finite-resolution atomic images, and more generally spherically symmetric oscillating functions in space, into a sum of specially designed terms analytically dependent on all atomic parameters. Each term is a spherically symmetric function concentrated in a spherical shell. Here we describe the software and respective algorithms to carry out such shell decomposition of oscillating functions.
