UnityMol-Lite: Cross-platform Collaboration and Interactive Methods for Molecular Modeling in XR

Molecular modeling consists of a battery of theoretical and computational methods to model thebehavior of molecules. With the growth of computing power, molecular modeling has become acornerstone of material, pharmaceutical and biomedical research. Among the computational methods,molecular dynamics simulations have shown tremendous predicting power and have become a perfectcomplement to experimental methods. Interactive Molecular Dynamics (IMD) is an advanced simulationtechnique that provides real-time interaction with the molecules, through picking and pulling ofindividual pieces (e.g. atoms, residues). However, this interface mode makes the technique slow andimprecise. As such, IMD has become a great tool for educational and dissemination purposes, but notfor advanced research (Lanzerac, Férey et al., 2022).On the other hand, the usage of extended reality (XR) technologies in molecular modeling have shown great promise, because it provides a framework for natural 3D-visualization and intuitive interaction (Kut'ak et al, 2023). Example of interactive visualization and IMD in XR include (Deeks et al., 2020) and (Lindow et al., 2019). Finally, XR collaboration frameworks improve the exchange of ideas and discussion, so ever present in research. In this work, we use state-of-the-art technologies to create a collaborative experience of an interactive molecular dynamics simulation (Figure D. 24). We propose an efficient interaction technique based on the concept of a tangible interface, which could greatly improve IMD capabilities. Finally, we present a cross-platform solution improving ease of use and dissemination.