Working with academic colleagues from high-performance computing (HPC) and human-computer interaction (HCI), as well as industrial collaborators at Oracle and Interactive Scientific, David Glowacki & co-workers published an open access paper entitled “Sampling molecular conformations and dynamics in a multiuser virtual reality framework” in the AAAS journal Science Advances. The paper described a scientifically rigorous, VR-enabled, multi-person, real-time interactive Molecular Dynamics (iMD) framework, , which lets researchers use virtual reality to literally reach out & touch real-time molecular physics using cloud-mounted supercomputing.
The paper presents the results of HCI experiments showing that VR (specifically the HTC Vive setup) enables users to carry out 3d molecular simulation tasks extremely efficiently compared to other platforms. Specifically, Glowacki and colleagues asked users to perform three separate molecular manipulations, and timed how long each took on various platforms: in VR, on a touchscreen, and using a computer/mouse . The tasks included threading a molecule of methane through a simulated carbon nanotube; unwinding a left-handed helical molecule and rewinding it into a right-handed helix; and tying a knot in a simulated protein. The results showed that in VR, users were able to accomplish all of the tasks more quickly. The knot task, in particular, was completed nearly ten times as rapidly. By using 2D screen-based simulations of molecules, said Dr. Glowacki, “we might actually be doing things a lot slower than we could be.” Scientists who use VR to get familiar with molecules will likely be able to gain intuition about their movements more quickly.