Computational dataset for bixafen transformation products: DFT reaction paths, docking, molecular dynamics and endpoint free energies

This dataset contains the computational data supporting a study of bixafen transformation products: candidate reaction pathways, docking to a succinate dehydrogenase model, 100 ns molecular dynamics of six ligand systems in three replicates each, and MM/GBSA and MM/PBSA endpoint free energies.Contents: Gaussian 16 input and output records for four candidate transformation steps (49 job logs plus per-point path extracts for thirteen IRC and scan jobs, including the four with an error termination or no normal-termination marker); AutoDock Vina docking with five independent runs per ligand and GNINA re-scoring, including native-ligand redocking; GROMACS 2024.1 analysis output (RMSD, RMSF, Rg, SASA, hydrogen bonds, contacts, pocket metrics, DSSP); per-run endpoint-energy results with per-residue decomposition; and the source data of the computational figures and tables.Scope: computational data only. Field residue measurements, analytical validation records and antifungal plate assays are not part of this deposit and are described separately in the article. No raw MD trajectories or topologies are included; see the README for limitations. Machine-specific paths were redacted; every file carries its SHA-256 checksum in MANIFEST_SHA256.csv.