Energy ligand-receptor interaction

Application of Statistical Mechanical Perturbation Theory to Compute Relative Free Energies of Ligand-Receptor Interactions. ... 

In the original CoMFA method only two fields of noncovalent ligand-receptor interactions were calculated the steric field that is a Lennard-Jones 6-12 potential function and the electrostatic field that is a Goulomb potential energy function. Usually, the two fields are kept separate to facilitate the interpretation of the final results. As steric and electrostatic... 

Dielectric continuum models such as the Generalized Born Solvent Accessible Surface Area (GB/SA) model are, in conjunction with force fields, excellent tools for fast and reliable calculations of hydration energies and solvent effects on, e.g., conformational equilibria and ligand-receptor interactions. The performance for neutral solutes is very good, whereas calculations on ionic compounds are currently more problematic. A solution to these problems most probably requires force fields that include polarization effects. For optimal accuracy of calculations using a dielectric continuum model, it is a clear advantage if the model is parameterized for the particular force field used. 

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