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 surfactantFaSSIF: Presence of Fasted State Simulated Intestinal Fluid (optional)Ratio: `100:0`, `50:50`, representing the charge: uncharge ratiosModel: `M2` or `M3` representing Martini 2 and Martini 3 force fieldsExamples:`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 fieldText 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<br>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.<br><br>

本数据集通过结合小角散射技术与粗粒度分子动力学（coarse-grained molecular dynamics, CG-MD）模拟（采用Martini 2与Martini 3力场），对癸酸钠（Sodium Caprate）的聚集行为进行表征。针对不同浓度、组分与环境条件下由C10表面活性剂构成的各类体系，本数据集包含其结构数据（模拟最终快照）与散射数据。
数据集文件分为PDB结构文件与散射数据文件两类。其中PDB文件存储了不同条件下形成的聚集体的最终模拟快照。各文件名遵循如下命名规范：
- 浓度字段：例如`300mM`、`50mM`
- 组分字段：C10表面活性剂
- FaSSIF字段：是否添加模拟空腹肠液（Fasted State Simulated Intestinal Fluid, FaSSIF，可选）
- 比例字段：`100:0`、`50:50`，分别代表带电与不带电的比例
- 模型字段：`M2`或`M3`，分别对应Martini 2与Martini 3力场

命名示例如下：
`300mM_C10_100:0_M2.pdb`：代表300 mM浓度的C10体系，带电/不带电比例为100:0，采用Martini 2力场进行模拟
`50mM_C10_FaSSIF_50:50_M3.pdb`：代表50 mM浓度的C10体系，添加模拟空腹肠液，带电/不带电比例为50:50，采用Martini 3力场进行模拟

另有不同pH条件下的小角X射线散射（small-angle X-ray scattering, SAXS）与小角中子散射（small-angle neutron scattering, SANS）数据文本文件，格式示例如下：
`SANS_C10_300mM_pH81.txt`：300 mM浓度C10体系在pH 8.1下的SANS数据
`SAXS_C10_300mM_pH65.txt`：300 mM浓度C10体系在pH 6.5下的SAXS数据
`SAXS_C10_300mM_pH85.txt`：300 mM浓度C10体系在pH 8.5下的SAXS数据

本数据集文件可用于以下研究场景：
1. 分析不同溶液条件下的聚集体结构
2. 将结构模型与实验获取的SAXS/SANS数据进行比对验证
3. 基于不同模拟参数，验证聚集体的形成过程与稳定性