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28 March 2024 |
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Article overview
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An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding | Michael O'Connor
; Simon J. Bennie
; Helen M. Deeks
; Alexander Jamieson-Binnie
; Alex J. Jones
; Robin J. Shannon
; Rebecca Walters
; Thomas Mitchell
; Adrian J. Mulholland
; David R. Glowacki
; | Date: |
5 Feb 2019 | Abstract: | Conceptually, the mechanics of nanoscale molecular objects arise through
electrostatic forces acting on particles in non-uniform fields, and are
relatively well characterized owing to decades of study. Nevertheless, because
dynamics at this scale differ from the familiar mechanics of everyday objects,
they are often non-intuitive, even for highly trained researchers. Moreover,
because molecular systems have many of degrees of freedom, their motion
involves a complicated, highly correlated, and 3D many-body dynamical
choreography with few analogues in day-to-day experience. We recently described
how advances in virtual reality (VR) enable researchers to manipulate real-time
dynamics simulations of molecular structures in 3D. In this article, we discuss
VR’s design affordances, outline cognitive and perceptual principles for
understanding how people experience VR, and provide an overview of efforts to
use immersive technologies for the molecular sciences. We also introduce
’Narupa’, a flexible, open-source, multi-person VR software framework designed
to enable groups of researchers to simultaneously cohabit real-time simulation
environments and interactively inspect, visualize, and manipulate the dynamics
of complex molecular structures with atomic-level precision. We highlight the
potential of VR to furnish insight into microscopic 3D dynamical concepts. We
outline a range of application domains where VR is proving useful in enabling
research and communication, including biomolecular conformational sampling,
transport dynamics in materials, reaction discovery using ’on-the-fly’ quantum
chemistry, protein-ligand binding, and machine learning potential energy
surfaces. We describe ongoing experiments using sound and proprioception to
enable new forms of integrated multisensory molecular perception, and outline
future applications for immersive technologies like VR in molecular science. | Source: | arXiv, 1902.1827 | Services: | Forum | Review | PDF | Favorites |
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