Docking flexible ligands in proteins with a solvent exposure- and distance-dependent dielectric function

Physics-based force fields for ligand–protein docking usually determine electrostatic energy with distance-dependent dielectric (DDD) functions, which do not fully account for the dielectric permittivity variance between ~2 in the protein core and ~80 in bulk water. Here we propose an atom–atom solvent exposure- and distance-dependent dielectric (SEDDD) function, which accounts for both electrostatic and dehydration energy components. Docking …