User study one. A total of 32 participants were recruited for this study. To mitigate any learning or fatigue effect, the platform on which any given participant started was randomly selected. Twelve participants began with the mouse platform, 9 participants started with the touchscreen platform, and 11 participants started with the VR platform. Participants were rotated using a Latin square in the order of VR, mouse, and touchscreen.

Before starting on a platform, participants were given the buckminsterfullerene task (see the “Buckminsterfullerene task” section for details) to familiarize themselves with the feel of the molecular interaction on a given platform. Once participants indicated to the study facilitators that they had a sufficient level of familiarity, they were moved onto the nanotube/methane task (see the “Nanotube/methane task” section for details). Study facilitators moved a participant onto the helicene task if they either managed to accomplish the nanotube task or time expired (see the “Helicene task” section for details). Once the user had attempted both tasks, the process was repeated on the next platform until the participant had tried the task on all three platforms. Once participants had attempted both tasks on all three platforms, they were given a short questionnaire to fill out, details of which are discussed in further detail below.

In total, 32 articipants were recruited through email to staff and students at the UoB and offered a £10 Amazon gift voucher for their time. Seventeen (53.125%) of the participants were ages 18 to 24, 10 (31.25%) were ages 25 to 34, 4 (12.5%) were ages 35 to 44, and 1 (3.125%) was ages 45 to 54. Twenty-two (68.75%) of the participants were male, and 10 (31.25%) were female. Participants reported a range of education levels. Eleven (34.375%) of the participants were undergraduate students, 16 (50%) were postgraduate students, 3 (9.375%) were postdoctoral researchers, and 2 (6.25%) were researchers.

Participants were given a Likert scale question to complete to indicate their familiarity with using VR and tablets, where 1 represents having no experience and 5 represents being very experienced. A breakdown of responses can be found in table S1. Altogether, self-reported VR experience was found to be low, where tablet use was more prevalent. Given the education level of the group, and the fact that they were drawn from a university chemistry department, we assumed that mouse familiarity was high.

User study two. Here, 12 people were recruited and interviewed afterward. We used a smaller sample size, because our emphasis during these studies was on gaining qualitative user feedback on attitudes to the three platforms, achieved via interview. Task accomplishment rates for this study are presented in fig. S2. In addition to administering questionnaires used during the first user study, qualitative analysis of participants’ subjective feedback (45) was performed on the recorded interview transcripts, a summary of which is presented below.

Participants were recruited in group sizes varying between one and three. To mitigate any learning or fatigue effect, the platform on which participants started was randomized. Specifically, four people started with the mouse platform, four started with touchscreen platform, and four started with the VR platform. Participants were rotated using a Latin square in the order of VR, mouse, and touchscreen. Again, participants were first given the buckminsterfullerene task so that they could familiarize themselves with the interactive feel. Before starting on a platform, participants were first shown a short, instructional video of the specific trefoil knot that they were being asked to tie. Once they grasped what they were being asked to do, participants were moved onto the knot-tying task. A more detailed description of what both tasks entailed can be found below. Once the task was completed (or once time had elapsed), the process was repeated on the next platform until the participant had tried the task on all three platforms.

After each group had attempted the knot-tying task on each of the three platforms, they were interviewed about their experience using each of the four tasks. During this interview stage, the following points were covered: (i) How had the participants found the task in general? (ii) Was there a preferred platform (or platforms) for completing the task? (iii) Why did participants prefer a given platform over others? (iv) Was there a least preferred platform (or platforms) for completing the task? (v) Are there any suggestions for how the platforms can be improved? (vi) Any further points?

Once again, the participants for this study were recruited by email to staff and students at the UoB and offered a £10 Amazon gift voucher for their time. Six (50%) of the participants were ages 18 to 24, five (41.7%) were ages 25 to 34, and one (8.3%) was age 35 to 44. Seven (58.3%) participants were male, and five were female (41.7%). Participants reported a range of education levels. Four (33.3%) reported themselves as being undergraduate students, three (25%) reported themselves as being postgraduate students, four (33.3%) reported themselves as being postdoctoral researchers, and one (8.3%) reported themselves as being a research technician.

Participants were given a Likert scale question to complete to clarify their familiarity with using VR and tablets, where 1 represents having no experience and 5 represents being very experienced. A breakdown of responses can be found in table S1. Together, self-reported VR experience was found to be low, where tablet use was more prevalent among the cohort. Given the education level of the group, mouse familiarity was again assumed to be high.

User study three. We decided to repeat the methodology from the second user study with a larger sample size of 32 participants, identical to the sample sizes selected for the nanotube and helicene talks in the first user study. The primary aim of this leg was to obtain better statistics on knot task completion; therefore, no questionnaire or interview was given afterward.

Participants were recruited in group sizes varying between one and three. To mitigate any learning or fatigue effect, the platform on which participants started was randomly selected. Specifically, 10 participants started with the mouse platform, 11 participants started with the touchscreen platform, and 11 participants started with the VR platform. Participants were rotated using a Latin square in the order of VR, mouse, and touchscreen.

Participants were recruited during the fifth annual UK CCPBioSim conference (13 to 14 September 2017), held at the University of Southampton (www.ccpbiosim.ac.uk). The chance to participate in the user study was advertised by email, flyers, and word of mouth. Six (18.75%) of the participants were ages 18 to 24, 20 (62.5%) were ages 25 to 34, four (12.5%) were ages 35 to 44, one (3.125%) was ages 45 to 54, and one (3.125%) was over the age of 65. Twenty-four (75%) of the participants were male, and 7 (22%) were female. One (3%) participant chose not to state their gender. Participants reported a range of education levels. Nineteen (59.375%) of the participants were postgraduate students, 11 (34.375%) were postdoctoral researchers, and 2 (6.25%) reported themselves as researchers.

Participants were given a Likert scale question to complete to ascertain their familiarity with using VR and tablets, where 1 represents having no experience and 5 represents being very experienced. A breakdown of responses can be found in table S1. Self-reported VR experience was low; tablet use was far more prevalent. Given the education level of the group, mouse familiarity was again assumed to be high.

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