To date, there are few studies examining the use of iMD-VR as a chemistry teaching tool in higher education. Its effects on both student sentiment towards computational science and its ability to support learning objectives is worth further investigation. The work we have presented here shows that iMD-VR is an effective and practical tool for undergraduate computational chemistry teaching. Our work also shows that iMD-VR improves students' impression of computational molecular science and their overall sentiment toward molecular simulations, but that it also has a positive effect on their own perceived learning outcomes. With the changing landscape of undergraduate education, it is important that chemistry and other scientific domains keep up with state-ofthe-art technological developments and enable students to become comfortable with emerging simulation and visualization approaches that are becoming increasingly ubiquitous across several fields beyond chemistry. The results discussed herein indicate that iMD-VR has the potential to form an important part of this process. Narupa enables students to interact with molecular motion, molecular dynamics, and chemical reactions. This open-source immersive environment not only enhances learning, but also allows students to perform complex molecular operations such as docking of substrate or inhibitor molecules into enzymes, and driving conformational and chemical changes. Clearly iMD-VR has the potential to contribute to education in all disciplines that involve studying microscopic molecular structures, spanning for example materials science, structural biology, biochemistry, and related disciplines. iMD-VR could have profound effects on changing what is achievable within undergraduate courses. As we carry on developing the open-source Narupa project, we plan to explore the extent to which training students with 2D models transfers to 3D intuition, and also evaluate the effects of group iMD-VR work compared to individual work. In particular, we will carry out studies designed to evaluate the pedagogical relationships that arise when instructors cohabit the iMD-VR environment alongside students -e.g., understanding how such environments impact instructors' ability to guide students through molecular modelling tasks, demonstrate important physical principles and reaction mechanisms, and answer student questions as they arise.