DOX_BDW: Nonfitting prediction of protein–ligand binding affinity

structures.zip: including the coordinates of all optimized proteinligand complex structure obtained by DOX_BDW calculation. (compressed PDB file). These pdb files could also be used as input for the binding energy calculation,as illustrated in SI section 8. mdinput.zip: Including the input files,parameter files, topology files needed to run MD simulation for water mapping, as illustrated in SI section 8. Note that all of the parameter files and topology files would be automatically generated using the RUNMD program we uploaded with the example file. example.zip: The programs and input files needed to run an example, as illustrated in SI section 9. And all the output files except MD trajectories are in there,too