SuAVE-Scatter: A Module for Integrating Simulations and SAXS/SANS Analyses.

Area of Science:

• Computational biophysics
• Materials science

Background:

• Molecular simulations generate large datasets.
• Analyzing these datasets for scattering properties is computationally intensive.
• Existing tools may lack flexibility for diverse system geometries.

Purpose of the Study:

• Introduce new functionalities in the SuAVE software package.
• Enable efficient computation of small-angle X-ray and neutron scattering (SAXS/SANS) profiles from molecular simulation data.
• Validate these new methods against experimental data.

Main Methods:

• Implemented Debye scattering equation with OpenMP parallelization for atomic coordinate-based calculations.
• Developed a 1D Fourier transform method for atomic density profiles along a defined axis.
• Validated against experimental SAXS/SANS data for proteins and membranes.

Main Results:

• Successfully reproduced experimental SAXS/SANS data across a range of q values.
• Demonstrated accurate scattering profile computation for both individual structures and trajectories.
• Showcased the capability to analyze structured systems like membranes.

Conclusions:

• The new SuAVE functionalities significantly expand its analytical capabilities for SAXS/SANS.
• These methods provide efficient and accurate scattering calculations for diverse molecular systems and resolutions.
• The SuAVE_Scatter package is publicly available for broader scientific use.