NanoVer: An open-source framework for interactive molecular dynamics in extended reality (iMD-XR) on commodity hardware

Abstract

This article outlines 'NanoVer', an open-source software framework which enables groups of people to co-habit the same virtual space and manipulate real-time MD (Molecular Dynamics) simulations of flexible 3D molecular structures with atomic-level precision as if they were tangible objects, an approach that we call 'interactive Molecular Dynamics in eXtended Reality' (iMD-XR). Distinct from our earlier iMD work that relied on tethered PC-VR systems with large graphics cards, NanoVer represents a change in philosophy, emphasizing compatibility with standalone mobile consumer XR hardware and corresponding software APIs. The NanoVer architecture enables multiple XR clients and/or Python clients to simultaneously communicate with a flexible server architecture that can carry out a range of tasks, including for example: recording iMD-XR sessions, static structure visualization, and MD trajectory visualization. NanoVer allows researchers, educators, and students to fluidly move between AR and VR environments, to explore creative new approaches to molecular research and education, including for example: molecular conformational sampling, protein-ligand binding, molecular psychophysics, training AI agents to sample molecular transitions, and a new interface which allows iMD-XR participants to sketch 3D conformational paths which automated agents can then follow. As an immersive platform that offers new ways to understand, engineer, communicate, and interact with dynamical behaviour at the nanoscale, NanoVer invites us to imagine new ways for combining human intelligence (e.g., spatial cognition and design reasoning) with machine intelligence. To expand NanoVer's accessibility, we have published a version to the Meta Horizon Store, for easy download by those with a Meta Quest 3/3S headset, to explore pre-recorded iMD-XR trajectory visualizations and set up their own multi-user system.