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ICRA
2007
IEEE

6 DOF haptic feedback for molecular docking using wave variables

10 years 7 months ago
6 DOF haptic feedback for molecular docking using wave variables
— 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.
Bruno Daunay, Alain Micaelli, Stephane Régn
Added 03 Jun 2010
Updated 03 Jun 2010
Type Conference
Year 2007
Where ICRA
Authors Bruno Daunay, Alain Micaelli, Stephane Régnier
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