The simulations experienced (and driven) by the students used the following computational and physical conditions: Task 1 was run with a temperature of 300 Kelvin and a time step of 0.25 fs. The MIO parameter set was used in combination with a version of the DFTB+ code that was modified to act as a library callable from within NarupaXR, taking advantage of its flexible API. Tasks 2 and 3 used a temperature of 300K, a time-step of 0.50 fs and the amber ff99SB forcefield. A Berendsen thermostat was used throughout to maintain the target temperature. The graphical representation of the enzymes was chosen to remove some of the complexity from the secondary structure by using a space-filling Van der Waals representation for the backbone of the enzyme, with only the chorismate and three arginine resides shown in an all-atom representation, as shown in Figure and parts B and C of the supplementary video. Detailed installation instructions for NarupaXR which include example enzymatic systems can be found at .