Premium
Modeling solution X‐ray scattering of biomacromolecules using an explicit solvent model and the fast Fourier transform
Author(s) -
Tong Dudu,
Yang Jianbin,
Lu Lanyuan
Publication year - 2015
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576715018816
Subject(s) - fast fourier transform , fourier transform , split radix fft algorithm , range (aeronautics) , prime factor fft algorithm , scattering , computational science , computer science , computational physics , algorithm , materials science , physics , optics , fourier analysis , mathematics , short time fourier transform , mathematical analysis , composite material
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.