Modeling solution X-ray scattering of biomacromolecules using an explicit solvent model and the fast Fourier transform
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 ap...
محفوظ في:
| المؤلفون الرئيسيون: | , , |
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| مؤلفون آخرون: | |
| التنسيق: | مقال |
| اللغة: | English |
| منشور في: |
2015
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| الموضوعات: | |
| الوصول للمادة أونلاين: | https://hdl.handle.net/10356/81221 http://hdl.handle.net/10220/39189 |
| الوسوم: |
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| الملخص: | 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. |
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