Section 1.1: Project Activities and Milestones

The project’s activities are outlined by specific objectives:

Aim 1: Empowering Users to Construct Molecules

The latest iterations of moleculARweb’s Molecular Modeling Kits (versions 2 and 3) now enable users to create any molecule directly within the web application. Users can sketch molecules manually or search for them using the extensive database of small molecules from the National Cancer Institute in the USA. Additionally, molecules can be modified before being launched in AR.

Both versions feature several enhancements. In version 2, we introduced the capability for a second cube marker, allowing users to load two distinct molecules. We also implemented more sophisticated molecular mechanics, enabling the visualization of non-covalent interactions between molecule pairs. In version 3, we eliminated cube markers; users can now freely navigate around molecules without the ability to manipulate them directly. This version allows for the loading of unlimited molecules that can interact non-covalently. For instance, users can create a virtual environment filled with water molecules and observe their evaporation at elevated temperatures.

Both updated versions of the modeling kit are accessible online, and we are in the process of drafting a paper to present these advancements.

Video: Teaching chemistry and biology in the metaverse

This video explores innovative methods for teaching chemistry and biology in immersive environments, highlighting the potential of AR technology in education.

Aim 2: Automated AR Visualizations for Biological Macromolecules

Section 1.2: Project Outputs and Impact

The moleculARweb platform has seen the introduction of three new activities as key outputs of the Agora grant: versions 2 and 3 of the molecular modeling kit, and the webAR view creation tool, all previously described.

Specific outputs include:

• A preprint currently under revision:

  F Cortes Rodriguez, M Dal Peraro, and LA Abriata. "Online tools to easily build augmented reality models of biomolecules that run right on the web." ChemRxiv 2021.

• A paper discussing versions 2 and 3 of the modeling kit, which we aim to submit for review in late 2021.

• An opinion article published in Nature Computational Science.

• The foundational paper for this project, stemming from earlier work, published during the Agora project:

  F Cortes Rodriguez et al. "MoleculARweb: a website for chemistry and structural biology education through interactive augmented reality out of the box in commodity devices." Journal of Chemical Education 2021.

• An opinion piece discussing how technology supports science education during the Covid-19 pandemic, published in DNA and Cell Biology 2021.

• Two non-technical articles aimed at promoting the website to chemistry and biology educators:

We continue to utilize the website for chemistry education, outreach to students, and science communication. Despite limited live engagement during the pandemic, we have showcased moleculARweb in various online events and are preparing for live sessions, including one with high school students visiting EPFL in late October 2021.

Section 2.1: Project Adjustments

There were no deviations from the original project plan. In fact, we successfully completed all proposed tasks, along with additional work stemming from the earlier Spark SNF grant, which initiated this line of research. More details are provided in section 1.4.

Section 2.2: Collaborations and Outreach

While the original project did not include collaborations, we have engaged with:

• EPFL’s outreach office to present our developments during school visits and science communication events. Although the pandemic posed challenges, we are organizing an event for high school students visiting EPFL in late October 2021, with additional events planned for the following year, starting potentially in April 2022 in Canton Bern.
• Educators globally who have invited us to present moleculARweb at their events.

Example Figures