AquaSAXS

AquaSAXS computes theoretical and fitted small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS) profiles from non-uniformly hydrated atomic models to analyze macromolecular structures in solution.

Key Features:

• Theoretical SAXS/WAXS Profile Computation: Computes theoretical SAXS and WAXS profiles from atomic models for direct comparison with experimental scattering data.
• Profile Fitting: Fits computed scattering profiles to experimental SAXS data to support validation and refinement of atomic models.
• Integration of Hydration Effects (AquaSol): Generates equilibrium solvent density maps around macromolecules using AquaSol to account for non-uniform hydration and excess hydration-layer density in computed profiles.
• Comparative Analysis: Enables quantitative comparison between theoretical and experimental SAXS/WAXS data to assess and refine structural models.

Scientific Applications:

• Structural characterization of macromolecules: Elucidates three-dimensional structures of proteins, nucleic acids, and their complexes in solution by matching computed profiles to experimental scattering.
• Model validation and refinement: Supports validation and refinement of atomic models using fitted SAXS/WAXS profiles and hydration-aware solvent density maps.

Methodology:

Computation of SAXS/WAXS profiles from atomic models while considering non-uniform hydration; generation of equilibrium solvent density maps around macromolecules using AquaSol to represent excess hydration-layer density.