Flexible Ligand-Protein Docking

The parameters ∆H R, ∆S ◦ R and ∆Cp can all be calculated from knowledge of various changes in accessible surface area (ASA), which is defined as the surface traced out by a sphere, with radius equal to that of a solvent molecule, when rolled over the surface of the molecule of interest. This can also be formulated in configuration space as the Minkowski sum of the protein and the sphere, namely P ⊕Br = {p+ b|p ∈ P, b ∈ Br}, where P is the