Computational Data for Anti-inflammatory Effects of Water-Soluble Polysaccharides from Annona squamosa L. Fruit Pulp (WPAS): DFT, Network Pharmacology, Molecular Docking, and MD Simulations

This dataset includes raw and processed files from DFT descriptor profiling, network pharmacology analysis, molecular docking results (PDBQT, docking poses, binding energies), and molecular dynamics simulations (trajectories, RMSD/RMSF plots, input topologies, output files from AMBER or similar software) for interactions between WPAS monosaccharide motifs and MMP9 targets.本数据集涵盖了WPAS单糖基序与基质金属蛋白酶9（MMP9）靶点相互作用相关的全部原始及经处理的文件，具体包括：密度泛函理论（DFT）描述符表征文件、网络药理学分析文件、分子对接结果文件（含PDBQT格式文件、对接构象与结合能数据），以及分子动力学模拟相关文件：其中分子动力学模拟文件包含轨迹文件、均方根偏差（RMSD）/均方根波动（RMSF）绘图文件、输入拓扑文件，以及AMBER或同类模拟软件生成的输出文件。