Based on Floriano et al (2000) in which the "binding energies were calculated as the difference between the energy of the ligand in protein and in solution," this PR replaces the previous behavior of modeling only protein-ligand energies with the new behavior of first computing the ligand's potential interaction energy with liquid water, then subtracting that value from the dock result energy.
primaryodors
commented
5 days ago
Based on Floriano et al (2000) in which the "binding energies were calculated as the difference between the energy of the ligand in protein and in solution," this PR replaces the previous behavior of modeling only protein-ligand energies with the new behavior of first computing the ligand's potential interaction energy with liquid water, then subtracting that value from the dock result energy.