Buckminsterfullerene task. Two buckminsterfullerene molecules were loaded into the iMD VR app. Users were then instructed to grab the molecule and experiment with moving it around within the virtual space, and also to familiarize themselves with resizing and rotating the virtual space, thus giving them an understanding of the platform controls and the feel of the molecular interaction. There was no time limit to this task, nor did it have any specific end goal. The simulation details are included in section S1.

Nanotube/methane task. One C60 nanotube and one methane molecule were loaded into the iMD VR app. Users were instructed to grab the methane molecule and lead it through the center of the nanotube, from one end to the other. The task had a time limit of 180 s, and completion was marked as the point that the user had successfully pulled the methane molecule through the entire nanotube, that is, leaving the opposite side from which it entered. The simulation details are included in section S1.

Helicene task. One 12-helicene molecule was loaded into the iMD VR app. Users were instructed to manipulate the helicene molecule so that the screw sense of the helix was reversed. The task had a time limit of 210 s, and completion was marked as the point at which the screw sense of the helicene molecule had gone from its clockwise initial conditions to being completely anticlockwise. The simulation details are included in section S1.

Protein knot-tying task. One 17-ALA molecule was loaded into the iMD VR app. Before starting the task on each of the platforms, users were shown a brief instructional video on the task. Users were then instructed to tie a 31 or trefoil knot in 17-ALA. The task had a time limit of 180 s, and completion was marked as the point at which a stable trefoil knot was formed in 17-ALA. The simulation details are specified above. The simulation details are included in section S1.

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