Docking simulation, computational development

Force fields were originally developed to simulate the conformational, thermodynamic and kinetic behaviors of small molecules or macromolecules much more efficiently, from a computer resource perspective, than quantum mechanical methods. It was hoped that if the interaction components of the force fields were applied to docking and scoring, the more accurate representation of the physics of protein ligand interactions would result in more accurate predictions of protein ligand binding affinities. 

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