Abstract
moleculARweb (https://molecularweb.epfl.ch) began as a website for education and outreach in chemistry and structural biology through augmented reality (AR) content that runs in the web browsers of regular devices like smartphones, tablets, and computers. Here we present two evolutions of moleculARweb’s Virtual Modeling Kits (VMK), tools where users can build and view molecules, and explore their mechanics, in 3D AR by handling the molecules in full 3D with custom-printed cube markers (VMK 2.0) or by moving around a simulated scene with mouse or touch gestures (VMK 3.0). Upon simulation the molecules experience visually realistic torsions, clashes, and hydrogen-bonding interactions that the user can manually switch on and off to explore their effects. Moreover, by manually tuning a fictitious temperature the users can accelerate conformational transitions or 'freeze' specific conformations for careful inspection in 3D. Even some phase transitions and separations can be simulated. We here showcase these and other features of the new VMKs connecting them to possible specific applications to teaching and self-learning of concepts from general, organic, biological and physical chemistry; and in assisting with small tasks in molecular modelling for research. Last, in a short discussion section we overview what future developments are needed for the 'dream tool' for the future of chemistry education and work.
Highlights
Launched during 2019–2020, moleculARweb is a website for chemistry and structural biology education through augmented reality (AR) that works on consumer devices like smartphones, tablets and laptops.[1]
The website provides various web apps whereby students and educators can manipulate virtual molecules and other chemistry-related entities such as electronic orbitals, density maps, etc. in 3D space by presenting paper-printed fiducial markers to the webcams of their devices
We have briefly presented the new Virtual Modeling Kits (VMK) of our moleculARweb site, stressing their main functionalities
Summary
Launched during 2019–2020, moleculARweb (https://molecularweb.epfl.ch/) is a website for chemistry and structural biology education through augmented reality (AR) that works on consumer devices like smartphones, tablets and laptops.[1]. Since the release of moleculARweb teachers have been increasingly requesting more material and features, especially for its most accessed app: the Virtual Modeling Kit (VMK), a tool to display in AR any molecule loaded from its atomic coordinates in PDB format, attached to a 3D cube marker which facilitates handling (i.e. translation and rotation) of the molecule in real 3D space. The VMK 3.0 does not work with fiducial markers; rather, the molecules float inside a (transparent) simulation box as they are loaded In both new VMKs the molecules are subject to rudimentary physics based on a rigid-body model that enables visually realistic mechanics, including diffusion, evolution of internal degrees of freedom, and non-covalent interactions between molecules.
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