To calculate binding affinities using GCNCMC we perform titrations over a range of Adams values, B eq , and thus the range of concentrations with which our GCMC region is in equilibrium. The binding process of a ligand to a protein can be defined by the following equilibrium: L + P LP where the equilibrium constant for the unbinding process, known as the dissociation constant, K D , is given as a ratio of the concentrations of the species: