Mark Wonnacott

Rachel Freire, Becca Rose Glowacki, Rhoslyn Roebuck Williams et al.

As VR finds increasing application in scientific research domains like nanotechnology and biochemistry, we are beginning to better understand the domains in which it brings the most benefit, as well as the gestures and form factors that are most useful for specific applications. Here we describe Open-source Mudra Gloves for Virtual Reality (OMG-VR): etextile gloves designed to facilitate research scientists and students carrying out detailed and complex manipulation of simulated 3d molecular objects in VR. The OMG-VR is designed to sense when a user pinches together their thumb and index finger, or thumb and middle finger, forming a "mudra" position. Tests show that they provide good positional tracking of the point at which a pinch takes place, require no calibration, and are sufficiently accurate and robust to enable scientists to accomplish a range of tasks that involve complex spatial manipulation of molecules. The open source design offers a promising alternative to existing controllers and more costly commercial VR data gloves.

Michael O Connor, Helen M. Deeks, Edward Dawn et al.

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.