Energy-field reconstruction for haptic-based molecular docking using energy minimization processes

This paper presents a new method allowing haptic feedback in molecular docking simulations using a minimization process. These simulations, classically used by the pharmaceutical industry, for example Sanofl-Aventis, are based on the energy description of atoms to estimate the interactions between a ligand and a protein. The main drawback is that forces and torques cannot be calculated by the means of a simple derivation. The proposed method is to locally build an energy model, the shape of which is correctly predetermined, depending on parameters to be estimated, themselves functions of the energy of the interatomic interactions and of the displacement of the haptic device. The interaction´s wrench can be obtained using an analytic derivation of the energy model. The molecular simulator does not need to be optimized or modified, only the calculated interaction energy is used to build a model which will interact with the haptic device. This new method can then be used with any force field using a minimization process, ensuring stable manipulation, and a low- force dynamic, therefore allowing comprehensive and stable force feedback.