Sampling molecular conformations and dynamics in a multi-user virtual reality framework
This framework accelerates nanoscale molecular engineering in areas like drug development and synthetic biology, though it is incremental as it applies existing VR and simulation methods to molecular dynamics.
The authors developed a multi-user virtual reality framework for interactive molecular dynamics, enabling users to sample and manipulate molecular structures with atomic precision. Controlled studies showed that users completed molecular modeling tasks more quickly in VR than with conventional interfaces, especially for 3D conformational transitions.
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.