Reproducibility Dataset: Docking and Molecular Dynamics Study of Naphthoquinones from Kigelia pinnata Reveals Differential FabI Binding in Staphylococcus aureus

This repository contains the docking and molecular dynamics simulation files supporting the manuscript: "Docking and Molecular Dynamics Study of Naphthoquinones from Kigelia pinnata Reveals Differential FabI Binding in Staphylococcus aureus." The repository includes: • Docking input structures• Prepared docking files• Docking poses and logs• Redocking validation files• Molecular dynamics setup files• Ligand parameterization files• Analysis data used to generate manuscript figures Raw molecular dynamics trajectories are not included.本仓库包含支撑下述学术论文的分子对接与分子动力学模拟相关文件： 《吊灯树（Kigelia pinnata）来源的萘醌类化合物（Naphthoquinones）的分子对接与分子动力学研究揭示其对金黄色葡萄球菌（Staphylococcus aureus）FabI的差异化结合特性》 本仓库包含以下文件： • 分子对接输入结构 • 预处理后的对接文件 • 对接构象与日志文件 • 重对接验证文件 • 分子动力学模拟配置文件 • 配体参数化文件 • 用于生成论文插图的分析数据 原始分子动力学轨迹文件未包含于本仓库中。