Measuring the limit of perception of bond stiffness of interactive molecules in VR via a gamified psychophysics experiment

Molecular dynamics (MD) simulations provide crucial insight into molecular interactions and biomolecular function. With interactive MD simulations in VR (iMD-VR), chemists can now interact with these molecular simulations in real-time. Our sense of touch is essential for exploring the properties of physical objects, but recreating this sensory experience for virtual objects poses challenges. Furthermore, employing haptics in the context of molecular simulation is especially difficult since \textit{we do not know what molecules actually feel like}. In this paper, we build upon previous work that demonstrated how VR-users can distinguish properties of molecules without haptic feedback. We present the results of a gamified two-alternative forced choice (2AFC) psychophysics user study in which we quantify the threshold at which iMD-VR users can differentiate the stiffness of molecular bonds. Our preliminary analysis suggests that participants can sense differences between buckminsterfullerene molecules with different bond stiffness parameters and that this limit may fall within the chemically relevant range. Our results highlight how iMD-VR may facilitate a more embodied way of exploring complex and dynamic molecular systems, enabling chemists to sense the properties of molecules purely by interacting with them in VR.
Comment: 9 pages, 2 figures, and was published in the proceedings of the International Conference on eXtended Reality 2024 (XR SALENTO 2024)