Developing immersive experiences into the world of pathogens: from atomistic motions to biological phenotypes

• Mason Meadows, Biochemistry, University of Delaware

• Juan Perilla, Chemistry & Biochemistry, University of Delaware

Molecular Dynamics (MD) simulations of large biomolecules are commonly employed to reveal the biological function of supramolecular processes in biological contextual settings. By combining structural information from cryo electron-microscopy (cryoEM) and high-performance computing power, MD simulations create stunning visuals and reveal novel biological functions of biomolecules found in pathogens; for instance by probing the mechanical properties during HIV replication. Furthermore, by combining MD simulations with the latest Virtual Reality (VR) technologies permits researchers, via simulated environments, to showcase the complex structures of intricate large macromolecular complexes and communicate their fundamental properties with enriching experiences catered to the public and researchers alike. Here, by leveraging VR’s state of the art interactive features and three-dimensional capabilities along with volumetric data and sequence data from Visual Molecular Dynamics (VMD) software, we show immersive experiences within molecular environments surrounded by complexes and how this technique enables users to interactively research the dynamic behavior of atoms and molecules during microbiological events such as the HIV capsid uncoating. This combination of fundamental science and state-of-the-art visualization techniques has the potential to establish a strong foundation for enhancing public and academic engagement and provide accurate demonstrations of molecular biological mechanisms. Overall, we found that developing immersive VR environments depicting biological systems deliver seamless structure exploration via, augmented experiences of physically realistic biological mechanisms that can reach a broad audience.