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Sampling molecular conformations and dynamics in a multiuser virtual reality framework

O’Connor, Michael; Deeks, Helen M.; Dawn, Edward; Metatla, Oussama; Roudaut, Anne; Sutton, Matthew; Thomas, Lisa May; Glowacki, Becca Rose; Sage, Rebecca; Tew, Philip; Wonnacott, Mark; Bates, Phil; Mulholland, Adrian J.; Glowacki, David R.

Authors

Michael O’Connor

Helen M. Deeks

Edward Dawn

Oussama Metatla

Anne Roudaut

Matthew Sutton

Lisa May Thomas

Rebecca Sage

Philip Tew

Mark Wonnacott

Phil Bates

Adrian J. Mulholland

David R. Glowacki



Abstract

Copyright © 2018 The Authors, some rights reserved. We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic physics simulations with commodity VR hardware, which we have made accessible to readers (see isci.itch.io/nsb-imd). It allows users to visualize and sample, with atomic-level precision, the structures and dynamics of complex molecular structures “on the fly” and to interact with other users in the same virtual environment. A series of controlled studies, in which participants were tasked with a range of molecular manipulation goals (threading methane through a nanotube, changing helical screw sense, and tying a protein knot), quantitatively demonstrate that users within the interactive VR environment can complete sophisticated molecular modeling tasks more quickly than they can using conventional interfaces, especially for molecular pathways and structural transitions whose conformational choreographies are intrinsically three-dimensional. This framework should accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug development, synthetic biology, and catalyst design. More broadly, our findings highlight the potential of VR in scientific domains where three-dimensional dynamics matter, spanning research and education.

Citation

O’Connor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., …Glowacki, D. R. (2018). Sampling molecular conformations and dynamics in a multiuser virtual reality framework. Science Advances, 4(6), eaat2731. https://doi.org/10.1126/sciadv.aat2731

Journal Article Type Article
Acceptance Date May 1, 2018
Publication Date Jun 29, 2018
Journal Science Advances
Electronic ISSN 2375-2548
Publisher American Association for the Advancement of Science
Peer Reviewed Peer Reviewed
Volume 4
Issue 6
Pages eaat2731
DOI https://doi.org/10.1126/sciadv.aat2731
Public URL https://uwe-repository.worktribe.com/output/865788
Publisher URL http://dx.doi.org/10.1126/sciadv.aat2731

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