Scattering data and the final simulation snapshots

Characterizing the aggregation behavior of Sodium Caprate using coarse-grained molecular dynamics (CG-MD) simulations (Martini 2 and Martini 3 force fields) in combination with the small-angle scattering techniques. Structural (final simulation snapshot) and scattering data for various systems composed of compound C10 under different concentrations, compositions, and environmental conditions. The files are organized as PDB structures and scattering data. The PDB files represent the final snapshot of aggregates generated under various conditions. Each file name follows this convention: - Concentration: e.g., `300mM`, `50mM` - Component: C10 surfactant - FaSSIF: Presence of Fasted State Simulated Intestinal Fluid (optional) - Ratio: `100:0`, `50:50`, representing the charge: uncharge ratios - Model: `M2` or `M3` representing Martini 2 and Martini 3 force fields Examples: - `300mM_C10_100:0_M2.pdb`: 300 mM C10, 100:0 ratio, studied by Martini 2 force field - `50mM_C10_FaSSIF_50:50_M3.pdb`: 50 mM C10, with FaSSIF, 50:50 ratio, studied by Martini 3 force field Text files with small-angle x-ray scattering (SAXS) or small-angle neutron scattering (SANS) data under different pH conditions: - `SANS_C10_300mM_pH81.txt`: SANS data for C10 at 300 mM, pH 8.1 - `SAXS_C10_300mM_pH65.txt`: SAXS data for C10 at 300 mM, pH 6.5 - `SAXS_C10_300mM_pH85.txt`: SAXS data for C10 at 300 mM, pH 8.5 These files can be used to: - Analyze aggregate structures under different solution conditions. - Compare structural models to experimental SAXS/SANS data. - Validate aggregate formation and stability using different simulation parameters.