NDLI: A VR framework for interacting with molecular simulations

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A VR framework for interacting with molecular simulations

Content Provider	ACM Digital Library
Author	Delalande, Olivier Baaden, Marc Férey, Nicolas Grasseau, Gilles
Abstract	Molecular Dynamics is nowadays routinely used to complement experimental studies and overcome some of their limitations. In particular, current experimental techniques do not allow to directly observe the full dynamics of a macromolecule at atomic detail. Molecular simulation provides time-dependent atomic positions, velocities and system energies according to biophysical models. Many molecular simulation engines can now compute a molecular dynamics trajectory of interesting biological systems in interactive time. This progress has lead to a new approach called interactive molecular dynamics. It allows to control and visualise a molecular simulation in progress. We have developed a generic library, called MDDriver, to facilitate the implementation of such interactive simulations. It allows to easily create a network between a molecular user interface and a physically-based simulation. We use this library in order to study an interesting biomolecular system, simulated by various interaction-enabled molecular engines and models. We use a classical molecular visualisation tool and a haptic device to control the dynamic behavior of the molecule. This approach provides encouraging results for interacting with a biomolecule and understanding its dynamics. Starting from this initial success, we decided to use VR functionalities more intensively, by designing a VR framework dedicated to immersive and interactive molecular simulations. This framework is based on MDDriver, on the visualisation toolkit VTK, and on the vtkVRPN library, which encapsulates the VRPN library into VTK.
Starting Page	91
Ending Page	94
Page Count	4
File Format	PDF MP4
ISBN	9781595939517
DOI	10.1145/1450579.1450598
Language	English
Publisher	Association for Computing Machinery (ACM)
Publisher Date	2008-10-27
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	Vrpn Scientific visualisation Haptic feedback Interactive molecular dynamics Vtk
Content Type	Audio Text
Resource Type	Article

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
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
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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