FoXS

FoXS computes small-angle X-ray scattering (SAXS) profiles from molecular structures to enable comparison with experimental SAXS data and interpretation of macromolecular conformations and assemblies in solution.

Key Features:

• Rapid computation: Computes SAXS profiles from a given molecular structure and provides scattering intensity as a function of spatial frequency.
• Profile matching: Compares computed SAXS profiles with experimental SAXS data to aid validation and refinement of structural models.

Scientific Applications:

• Conformation comparison: Compares solution conformations to corresponding X-ray crystallography structures.
• Flexible protein modeling: Assists modeling of proteins that exhibit flexibility or contain multiple modular components.
• Macromolecular assembly: Assists modeling of macromolecular complexes assembled from individual subunits by comparing computed and experimental SAXS profiles.

Methodology:

Computes SAXS profiles by determining scattering intensity as a function of spatial frequency and matches computed profiles with experimental data.