Interactive molecular dynamics in VR (iMD-VR)

As molecular scientists have made progress in their ability to engineer nanoscale molecular structure, we face new challenges in our ability to engineer molecular dynamics (MD) and flexibility.

Dynamics at the molecular scale differs from the familiar mechanics of everyday objects because it involves a complicated, highly correlated, and three-dimensional many-body dynamical choreography which is often nonintuitive even for highly trained researchers. Interactive molecular dynamics in virtual reality (iMD-VR) can help to meet this challenge, enabling researchers to manipulate real-time MD simulations of flexible structures in 3D. Over the last few years, we have made efforts to extend immersive technologies to the molecular sciences via “Narupa,” a flexible, open-source, multiperson iMD-VR software framework which enables groups of researchers to simultaneously cohabit real-time simulation environments to interactively visualize and manipulate the dynamics of molecular structures with atomic-level precision.

We have undertaken a range of applications showing how iMD-VR can be used to facilitate research, communication, and creative approaches within the molecular sciences, including training machines to learn potential energy functions, biomolecular conformational sampling, protein-ligand binding, reaction discovery using “on-the-fly” quantum chemistry, and transport dynamics in materials.

We are also exploring iMD-VR’s various cognitive and perceptual affordances to understand how these enable research insight for molecular systems. Tools like iMD-VR enable a synergistic combination of human spatial reasoning and insight with computational automation. As such, technologies such as iMD-VR have the potential to improve our ability to understand, engineer, and communicate microscopic dynamical behavior, offering the potential to usher in a new paradigm for seeing otherwise invisible molecules and nano-architectures.