An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding
Conceptually, the mechanics of nanoscale molecular objects arise through electrostatic forces acting on particles in non-uniform fields, and are relatively well characterized owing to decades of study. Nevertheless, because dynamics at this scale differ from the familiar mechanics of everyday objects, they are often non-intuitive, even for highly trained researchers. Moreover, because molecular systems have many of degrees of freedom, their motion involves a complicated, highly correlated, and 3D many-body dynamical choreography with few analogues in day-to-day experience. We recently described how advances in virtual reality (VR) enable researchers to manipulate real-time dynamics simulations of molecular structures in 3D. In this article, we discuss VR's design affordances, outline cognitive and perceptual principles for understanding how people experience VR, and provide an overview of efforts to use immersive technologies for the molecular sciences. We also introduce 'Narupa', a flexible, open-source, multi-person VR software framework designed to enable groups of researchers to simultaneously cohabit real-time simulation environments and interactively inspect, visualize, and manipulate the dynamics of complex molecular structures with atomic-level precision. We highlight the potential of VR to furnish insight into microscopic 3D dynamical concepts. We outline a range of application domains where VR is proving useful in enabling research and communication, including biomolecular conformational sampling, transport dynamics in materials, reaction discovery using 'on-the-fly' quantum chemistry, protein-ligand binding, and machine learning potential energy surfaces. We describe ongoing experiments using sound and proprioception to enable new forms of integrated multisensory molecular perception, and outline future applications for immersive technologies like VR in molecular science.