  We describe a framework for interactive molecular dynamics in a multiuser
virtual reality environment, combining rigorous cloud-mounted physical
atomistic simulation with commodity virtual reality 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, wherein
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 modelling tasks more
quickly than they can using conventional interfaces, especially for molecular
pathways and structural transitions whose conformational choreographies are
intrinsically 3d. This framework should accelerate progress in nanoscale
molecular engineering areas such as drug development, synthetic biology, and
catalyst design. More broadly, our findings highlight VR's potential in
scientific domains where 3d dynamics matter, spanning research and education.
