用三维Zernike多项式计算小角度散射剖面。

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-03-01 Epub Date: 2012-02-09 DOI:10.1107/S010876731104788X

Haiguang Liu, Richard J Morris, Alexander Hexemer, Scott Grandison, Peter H Zwart

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引用次数: 52

摘要

小角x射线散射(SAXS)方法被广泛用于表征溶液中的大分子结构和动力学。为了验证结构假设，从三维模型计算理论散射剖面是至关重要的。本文提出了一种基于三维Zernike多项式展开的SAXS剖面高效计算方法。与现有方法和实验数据的对比表明，Zernike方法可以有效地根据实验数据验证三维模型。对于具有大空腔或复杂表面的分子，泽尼克方法更准确地解释了溶剂的作用。该程序作为开源软件可在http://sastbx.als.lbl.gov上获得。

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Computation of small-angle scattering profiles with three-dimensional Zernike polynomials.

Small-angle X-ray scattering (SAXS) methods are extensively used for characterizing macromolecular structure and dynamics in solution. The computation of theoretical scattering profiles from three-dimensional models is crucial in order to test structural hypotheses. Here, a new approach is presented to efficiently compute SAXS profiles that are based on three-dimensional Zernike polynomial expansions. Comparison with existing methods and experimental data shows that the Zernike method can be used to effectively validate three-dimensional models against experimental data. For molecules with large cavities or complicated surfaces, the Zernike method more accurately accounts for the solvent contributions. The program is available as open-source software at http://sastbx.als.lbl.gov.

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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.