NDLI: 6 DOF haptic feedback for molecular docking using wave variables

Content Provider	IEEE Xplore Digital Library
Author	Daunay, B. Micaelli, A. Regnier, S.
Copyright Year	2007
Description	Author affiliation: Commissariat a l'Energie Atomique, Fontenay Aux Roses (Daunay, B.; Micaelli, A.)
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.
Sponsorship	IEEE Robotics and Automation Soc
Starting Page	840
Ending Page	845
File Size	304731
Page Count	6
File Format	PDF
ISBN	1424406013
ISSN	10504729
DOI	10.1109/ROBOT.2007.363090
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2007-04-10
Publisher Place	Italy
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Haptic interfaces Feedback Computational modeling Virtual reality Pharmaceuticals Proteins Force control Torque control Robust control Minimization methods
Content Type	Text
Resource Type	Article
Subject	Artificial Intelligence Control and Systems Engineering Electrical and Electronic Engineering Software

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
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9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

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