Reproducibility package for: Native-ligand residence time as a post-docking test: molecular dynamics of Centella asiatica phytochemicals at the Ralstonia solanacearum lectin RS-IIL

Inputs, scripts, derived data and figure code for an in silico study of the RS-IIL lectin of Ralstonia solanacearum (PDB 2CHH). Docking: AutoDock Vina 1.2.7, 208 Centella asiatica phytochemicals.Molecular dynamics: 18 independent 300 ns simulations (5.4 µs; GROMACS 2026.3, AMBER99SB-ILDN, GAFF2, TIP3P) of four systems (A, native mannose; B and D, Centella asiatica candidates; C, comparator) and two control systems (AG, GLYCAM06j-1 mannose; AL, Li–Merz calcium), with three replicates each.Analysis: per-frame contacts, convergence, residence-time survival analysis with threshold sensitivity, MM-PBSA and MM-GBSA (gmx_MMPBSA 1.5.0.3) and interaction entropy. The archive contains the run inputs of all 18 trajectories (.mdp, topologies, ligand parameters, .tpr, logs), the HPC scripts, per-frame analysis tables, MM-PBSA and MM-GBSA outputs, figure scripts, final figures and the Online Resources. Raw trajectories are not included. See README.md inside the archive. Funded by the Deanship of Scientific Research (DSR), King Abdulaziz University, Jeddah, Saudi Arabia, grant no. IPP:694-155-2026.