Supporting data: docking and molecular dynamics of dihydrotanshinone I in human 15-PGDH

Complete computational record for a study of the natural product dihydrotanshinone I as a candidate inhibitor of human 15-hydroxyprostaglandin dehydrogenase (15-PGDH). The compound was docked into three experimentally determined 15-PGDH structures, the X-ray cocrystals 9PFL and 9PFM and the cryo-electron microscopy structure 8CVN, using a protocol validated for each receptor by redocking its own crystallographic inhibitor. Each docked complex was then simulated in three replicate 100 ns trajectories, giving nine production trajectories in total. Panaxynol is included as a mechanistically distinct comparator. The record contains: README.md: full description of the contents, the systems, the software versions and the residue numbering conventions. 01_docking.zip: downloaded structures, prepared receptors and ligands, search box definitions, docked poses for every ligand in every receptor, interaction analysis, seed-robustness runs across fifteen random seeds, rescoring and verification outputs, and an independent reproduction of all nine docking runs executed from byte-identical inputs on a different operating system and a different compiled binary. 02_md_analysis.zip: starting complexes, ligand and cofactor force-field parameters, tleap build scripts, the seven GROMACS run-input files defining the shared protocol, analysis scripts and per-trajectory analysis outputs. 03_trajectories.zip: the nine 100 ns production trajectories, provided as 36 individual files within a single archive. Each trajectory comprises four files: the compressed coordinate trajectory (.xtc), the portable run input (.tpr), the energy file (.edr) and the run log (.log). File naming follows <system>_DHTI[_<replica>]_md.<ext>. A filename without a replica number denotes replica 1. For example, 9PFL_DHTI_md.xtc, 9PFL_DHTI_2_md.xtc and 9PFL_DHTI_3_md.xtc correspond to the three 9PFL replicas. Everything needed to recompute the numbers reported in the accompanying article is included. No restrictions apply to any of these materials.