Scientists at the University of Bristol have developed new virtual reality (VR) cloud-based tools to help academics and industry progress new drugs, materials and boost the teaching of chemistry.

A joint team of computer science and chemistry researchers, in collaboration with developers at Bristol-based start-up Interactive Scientific and Oracle Corporation, have used Oracle's public cloud infrastructure to combine real-time molecular simulations with the latest virtual reality technology.

This collaboration has made it possible for researchers to reach out and 'touch' molecules as they move — folding them, knotting them, plucking them and changing their shape to test how they interact. Using cloud computing, several people can interact with the molecules in the same virtual space at the same time.

Chemical structures and dynamics.

Industry is already showing interest in using VR in this breakthrough way to change how drugs are designed, and to transform the teaching of chemical structures and dynamics.

For the research, published in Science Advances, the team designed a series of molecular tasks for participants to test on traditional mouse and keyboard, touchscreens and virtual reality. This included threading a small molecule through a nanotube, changing the screw-sense of a small organic helix and tying a small string-like protein into a simple knot.

Adrian Mulholland said: "Chemists have always made models of molecules to understand their structure — from how atoms are bonded together to Watson and Crick's famous double helix model of DNA. At one point in their education, most people have held a molecular model, probably made from plastic or metal. Models like these are particularly important for things we can't see, such as the nanoscale world of molecules.

Nanoscale molecular "surgery"

Dr David Glowacki added: "Using VR to understand molecular structure and dynamics allows to perform a kind of nanoscale molecular "surgery," enabling researchers to develop an intuition for the dynamical 'feel' of specific molecular systems. The medical field has known for years that VR-trained surgeons complete procedures faster than non-VR trained counterparts, with significantly lower error rates.

Michael O'Connor, one of the paper's lead authors, said: "Tying a molecule in a knot is represents a difficult 3d task. The traditional method for manipulating a molecule is to write programs that try to nudge it in the direction you want. For something as complicated as this, it would be extremely difficult to write such a program.

"This research demonstrates the kind of innovation that is now possible with Cloud — in this case to accelerate nanotech research and drug discovery" said Phil Bates, an architect at Oracle Cloud.

"Cloud is enabling scientists globally to collaborate, in real time, on complex molecular modelling and simulation challenges. This research is a great example of how academics are using Cloud to run research workloads that previously could only be supported with specialized supercomputers."

This work opens up exciting avenues for accelerating progress in molecular engineering and drug design by being able to collaboratively visualize and interact with the nanoscale. More broadly, the team's findings highlight the potential for VR in seeing and manipulating complex 3D structures, with applications across research, industry, and education.