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Title: Modeling solution X-ray scattering of biomacromolecules using an explicit solvent model and the fast Fourier transform
Authors: Tong, Dudu
Yang, Jianbin
Lu, Lanyuan
Keywords: X-ray solution scattering
Small-angle X-ray scattering (SAXS)
Wide-angle X-ray scattering (WAXS)
Structural dynamics
Issue Date: 2015
Source: Tong, D., Yang, J., & Lu, L. (2015). Modeling solution X-ray scattering of biomacromolecules using an explicit solvent model and the fast Fourier transform. Journal of Applied Crystallography, 48, 1834-1842.
Series/Report no.: Journal of Applied Crystallography
Abstract: A novel computational method based on atomic form factors and the fast Fourier transform (FFT) is developed to compute small- and near-wide-angle X-ray scattering profiles of biomacromolecules from explicit solvent modeling. The method is validated by comparing the results with those from non-FFT approaches and experiments, and good agreement with experimental data is observed for both small and near-wide angles. In terms of computational efficiency, the FFT-based method is advantageous for protein solution systems of more than 3000 atoms. Furthermore, the computational cost remains nearly constant for a wide range of system sizes. The FFT-based approach can potentially handle much larger molecular systems compared with popular existing methods.
ISSN: 1600-5767
DOI: 10.1107/S1600576715018816
Schools: School of Biological Sciences 
Rights: © 2015 International Union of Crystallography. This paper was published in Journal of Applied Crystallography and is made available as an electronic reprint (preprint) with permission of International Union of Crystallography. The published version is available at: []. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
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