Binding affinities and non-bonded interaction energies

The association of two molecules to form a stable complex involves a delicate interplay of electrostatic interactions, such as hydrogen bonds and ionic contacts, the matching of hydrophobic surfaces and entropic effects [1]. A schematic representation of the factors that play a role in molecular association is given in Fig. 1. These factors determine the change in free energy (DG) upon complexation which is the resultant of a change in enthalpy (DH) and entropy (DS). The logarithm of the dissociation or inhibition constant (pKi) of the formed complex is linearly related to the change in binding free

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