Computational data for the DFT and MD analyses of the solution conformation of Lanzhou lily polysaccharide (LDP)

This dataset provides the computational data underlying the DFT and MD analyses of LDP conformation in aqueous solution. It includes DFT input/output files, optimized structural files, and AIM-related analysis files, as well as MD initial structures, topology and parameter files, system setup files, production run files, RMSD analysis files, and representative conformational structures extracted from the simulation trajectory. The uploaded data support the dominant conformation obtained from DFT calculations, the RMSD analyses of both the system and the polysaccharide, and the representative conformational structures shown in the associated manuscript. A README file is provided to describe the organization of the dataset and the purpose of each file.本数据集提供了支撑水溶液中LDP构象的密度泛函理论（DFT, Density Functional Theory）与分子动力学（MD, Molecular Dynamics）分析的基础计算数据。其涵盖DFT输入/输出文件、优化后结构文件、AIM相关分析文件，同时包含分子动力学初始结构文件、拓扑与参数文件、体系搭建文件、生产模拟运行文件、均方根偏差（RMSD, Root Mean Square Deviation）分析文件，以及从模拟轨迹中提取的代表性构象结构。本上传数据集可为DFT计算得到的优势构象、模拟体系与该多糖的均方根偏差分析，以及相关论文中展示的代表性构象结构提供数据支撑。数据集附带README文件，用以说明数据集的组织形式与各文件的具体用途。