SI data for: Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling

Simulation input package (.zip): The si_structures.tar.gz is organized hierarchically: at the top level are implicit solvent models (igb_1, igb_2_5, igb_7, igb_8), followed by host systems (e.g., acd, bcd, cb7, oa, wp6) and, where relevant, atomic radii sets (mbondi, mbondi2, bondi). Each ligand has its own subfolder (short codes such as ben, cbu, mha, etc.) containing a standard AMBER file bundle: topology files (*.parm7, with _Hmass variants for hydrogen mass repartitioning), coordinates (*.pdb), restart files (*.rst7), and the build script/log (tleap.in, leap.log). Some systems also include initial states or trajectories for the HOST endstate(*.ncrst, *.nc). Free energy data (CSV). Two CSV files are provided: GB_ABFE_uncorrected.csv – Calculated binding free energies (ΔG) from the GB workflow, without bias correction. GB_ABFE_corrected.csv – Same dataset with linear parameter correction applied.