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.