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6 DOF haptic feedback for molecular docking using wave variables

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3 Author(s)
Daunay, B. ; Commissariat a l''Energie Atomique, Fontenay Aux Roses ; Micaelli, A. ; Regnier, S.

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.

Published in:

Robotics and Automation, 2007 IEEE International Conference on

Date of Conference:

10-14 April 2007