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Sci Adv. 2018 Jun 29;4(6):eaat2731. doi: 10.1126/sciadv.aat2731. eCollection 2018 Jun.

Sampling molecular conformations and dynamics in a multiuser virtual reality framework.

Author information

1
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.
2
Department of Computer Science, University of Bristol, Merchant Venturer's Building, Bristol BS8 1UB, UK.
3
Pervasive Media Studio, Watershed, 1 Canons Road, Bristol BS1 5TX, UK.
4
Department of Theatre, University of Bristol, Cantock's Close, Bristol BS8 1UP, UK.
5
School of Art and Design, University of the West of England, Coldharbour Lane, Bristol BS16 1QY, UK.
6
Interactive Scientific, Engine Shed, Station Approach, Bristol BS1 6QH, UK.
7
Oracle Cloud Development Centre, Tower Wharf, Cheese Lane, Bristol BS2 2JJ, UK.

Abstract

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.

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