Modeling solution X-ray scattering of biomacromolecules using an explicit solvent model and the fast Fourier transform

• Main Authors: Tong, Dudu, Yang, Jianbin, Lu, Lanyuan
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2015
• Subjects: X-ray solution scattering; Small-angle X-ray scattering (SAXS); Wide-angle X-ray scattering (WAXS); Proteins; Structural dynamics
• Online Access: https://hdl.handle.net/10356/81221; http://hdl.handle.net/10220/39189
• Institution: Nanyang Technological University

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...