This extension provides a GUI for the Pepsi-SAXS module that rapidly computes small-angle X-ray scattering profiles.

Pepsi-SAXS (PEPSI stands for Polynomial Expansions of Protein Structures and Interactions) is new implementation of the multipole-based scheme initially proposed by Stuhrmann (Stuhrmann, 1970). Overall, this method is significantly faster with a similar accuracy compared to Crysol, FoXS, and the 3D-Zernike implementation from the SAStbx package.

Pepsi-SAXS is based on the spherical harmonics expansion method and interactively updates the fits if the molecular structure is modified. Multi-threading is currently only supported for Linux & macOS.

Learn more about the method, benchmarks and preformance on the Pepsi-SAXS web-page.

References

Sergei Grudinin, Maria Garkavenko, Andrei Kazennov. Pepsi-SAXS : an adaptive method for rapid and accurate computation of small-angle X-ray scattering profiles. Acta Cryst., 2017, D73, pp.449 – 464.

This extension has been originally created by Sergei Grudinin as a part of his research work at NANO-D, Inria.