Project GROPEHaptic displays for scientific visualization
SIGGRAPH '90 Proceedings of the 17th annual conference on Computer graphics and interactive techniques
A system for interactive molecular dynamics simulation
I3D '01 Proceedings of the 2001 symposium on Interactive 3D graphics
Role of Haptics in Teaching Structural Molecular Biology
HAPTICS '03 Proceedings of the 11th Symposium on Haptic Interfaces for Virtual Environment and Teleoperator Systems (HAPTICS'03)
Adaptive dynamics of articulated bodies
ACM SIGGRAPH 2005 Papers
Improving Contact Realism through Event-Based Haptic Feedback
IEEE Transactions on Visualization and Computer Graphics
Computer-Aided Molecular Design (CAMD) with Force-Torque Feedback
CAD-CG '05 Proceedings of the Ninth International Conference on Computer Aided Design and Computer Graphics
HAPTICS '06 Proceedings of the Symposium on Haptic Interfaces for Virtual Environment and Teleoperator Systems
Presence: Teleoperators and Virtual Environments
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This paper presents a new method for haptic feedback in molecular docking simulations as applied to the design of new drugs. These simulations, typically used by the pharmaceutical industry, for example Sanofi-Aventis, are based on the description of atomic energies to estimate the interactions between a ligand and a protein. The main drawback is that forces and torques cannot be calculated using a simple derivation. Moreover, when considering flexible ligand-protein docking, it is essential to take into account the delay in the molecular simulator's response, as it may lead to an unstable bilateral control scheme. The proposed method allows for stable haptic feedback using wave variables. For the operator to feel the molecular interactions, this method builds a local energy model based on the interatomic interactions and on the haptic device's displacement. The interaction wrench can be obtained using an analytic derivation of the energy model. Consequently, the teleoperation system is software independent, and can be extended to any bio-application, provided that it is energy based. Additionally, it ensures stable six degrees of freedom manipulation, therefore allowing comprehensive and stable haptic feedback.