Computation of fluctuation scattering profiles via three-dimensional Zernike polynomials.

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-09-01 Epub Date: 2012-08-15 DOI:10.1107/S0108767312029637

Haiguang Liu, Billy K Poon, Augustus J E M Janssen, Peter H Zwart

引用次数: 18

Abstract

Ultrashort X-ray pulses from free-electron laser X-ray sources make it feasible to conduct small- and wide-angle scattering experiments on biomolecular samples in solution at sub-picosecond timescales. During these so-called fluctuation scattering experiments, the absence of rotational averaging, typically induced by Brownian motion in classic solution-scattering experiments, increases the information content of the data. In order to perform shape reconstruction or structure refinement from such data, it is essential to compute the theoretical profiles from three-dimensional models. Based on the three-dimensional Zernike polynomial expansion models, a fast method to compute the theoretical fluctuation scattering profiles has been derived. The theoretical profiles have been validated against simulated results obtained from 300 000 scattering patterns for several representative biomolecular species.

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基于三维Zernike多项式的波动散射剖面计算。

自由电子激光x射线源的超短x射线脉冲使得在亚皮秒时间尺度上对溶液中的生物分子样品进行小角和广角散射实验成为可能。在这些所谓的涨落散射实验中，经典溶液散射实验中通常由布朗运动引起的旋转平均的缺失增加了数据的信息量。为了从这些数据中进行形状重建或结构优化，必须从三维模型中计算理论轮廓。基于三维Zernike多项式展开模型，推导了一种快速计算理论波动散射曲线的方法。理论轮廓已经通过对几种代表性生物分子物种的30万散射模式的模拟结果进行了验证。

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.