Ligands and Quantitate Interaction Energy

Docking a ligand into the receptor to produce a model of the ligand-receptor complex can be performed on an interactive graphics workstation. Nevertheless, the use of traditional hand-held models remains helpful in certain instances.  

It is sometimes desirable not only to predict the struaure of a potentially active ligand, but also to perform rigorous quantitative calculations on the proposed ligand-receptor complex. Two major computational approaches have been used for such predictions interaction energy calculations and free energy perturbation techniques. Such calculations should take into account solvation effects because this is often a driving force in the interaction. 

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