Title :
6 DOF haptic feedback for molecular docking using wave variables
Author :
Daunay, Bruno ; Micaelli, Alain ; Régnier, Stéphane
Author_Institution :
Commissariat a l´´Energie Atomique, Fontenay Aux Roses
Abstract :
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 real-time haptic interaction even in the case of classical molecular simulation which implies notoriously long computation time. These simulations are classically used by the pharmaceutical industry (Sanofi-Aventis) and are based on the energetic description of atoms to estimate the interaction between a ligand and a protein. The haptic control scheme uses wave variables for a stable and robust teleoperation, and a transcription of the calculated energy into forces and torques for the manipulation of a flexible ligand around the binding site of a flexible molecule. This method can then be used with any energetic force field using a minimization process, thus avoiding the fastidious optimization of molecular simulation programs.
Keywords :
chemistry computing; haptic interfaces; micromanipulators; position control; proteins; robust control; telerobotics; virtual reality; atom energetic description; energetic force field; flexible ligand manipulation; haptic control; haptic feedback; haptic interaction; molecular docking simulation; pharmaceutical industry; robust control; stability; teleoperation; virtual reality; wave variables; Computational modeling; Feedback; Force control; Haptic interfaces; Minimization methods; Pharmaceuticals; Proteins; Robust control; Torque control; Virtual reality;
Conference_Titel :
Robotics and Automation, 2007 IEEE International Conference on
Conference_Location :
Roma
Print_ISBN :
1-4244-0601-3
Electronic_ISBN :
1050-4729
DOI :
10.1109/ROBOT.2007.363090