Virtual reality to facilitate multi-sensory molecular simulation and design: from quantum chemistry to ligand-protein binding

The mechanics of nanoscale molecular objects – which arise through electrostatic forces acting on particles in non-uniform fields – 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. Building on recent research in psychology and neuroscience showing that attention is enhanced when we engage in multisensory processing, we have begun to explore the application of immersive technologies like virtual reality (VR) to enhance researchers’ cognition of nanoscale domains, enabling the design and manipulation of real-time simulations of molecular structures in 3D. In this talk, I will focus on our recent efforts designing Narupa, a flexible, open-source, multi-person VR software framework which enables groups of researchers to simultaneously cohabit real-time simulation environments and interactively build, inspect, visualize, and manipulate the dynamics of complex molecular structures with atomic-level precision. I will outline a range of application domains where we are using Narupa to obtain microscopic insight into 3D dynamical concepts and enable effective research and communication, including transport dynamics in materials, reaction discovery using ‘on-the-fly’ quantum chemistry, protein-ligand binding, and machine learning potential energy surfaces. I will also discuss future applications for immersive technologies like VR to facilitate more efficient research and communication across a wide range of scientific domains.