The wave variables, a solution for stable haptic feedback in molecular docking simulations

This paper presents a new method for a six degrees of freedom haptic feedback in molecular docking simulations in virtual reality. The proposed method allows haptic interaction even in the case of classical molecular simulation which implies notoriously long computation time. These simulations are based on the Newtonian mechanics theory and imply an energetic interaction description between atoms. To use wave variables with delayed simulations appears as a solution to provide stable and robust teleoperation. This method can then be used with any energetic force field using a minimization process, thus avoiding the fastidious optimization of molecular simulation programs.