Calculation of consistent neutron-weighted total structure factors from coarse-grained simulation data.

Area of Science:

• Molecular biology
• Soft matter physics
• Computational chemistry

Background:

• Neutron scattering and molecular simulation are key for studying multi-scale structures.
• Small-angle neutron scattering (SANS) provides data at larger length scales than atomistic simulations.
• Coarse-grained (CG) simulations offer computational efficiency for large systems.

Purpose of the Study:

• To present MuSSIC, a computational tool for calculating neutron-weighted structure factors from CG simulations.
• To validate the accuracy of CG approximations in SANS analysis.
• To enhance the understanding of soft matter systems using combined simulation and experimental data.

Main Methods:

• Development of the MuSSIC code to compute the neutron-weighted total structure factor, F_CG(Q).
• Validation against atomistic pseudo-CG data to assess approximations.
• Comparison of CG simulations with experimental SANS data for SDS and CTAB solutions.

Main Results:

• MuSSIC accurately computes SANS curves from CG trajectories.
• Validation confirmed the reliability of CG approximations for SANS analysis.
• Discrepancies between simulated and experimental data provided insights into CG methodology.

Conclusions:

• MuSSIC facilitates the interpretation of SANS data from CG simulations.
• The tool aids in refining CG models against experimental scattering data.
• This work advances SANS data analysis for soft matter and molecular biology.