VR-enhanced molecular simulations

University of Bristol researchers, Oracle and Interactive Scientific  have used Oracle’s cloud infrastructure to combine real-time molecular simulations with VR, enabling them to “touch” molecules as they move— highlighting the potential of VR in seeing and manipulating complex 3D structures.  The technology could change how drugs are designed, and transform the teaching of chemical structures and dynamics.

The molecules can be virtually folded, knotted, plucked, and their shape changed to test how they interact.  The cloud allows several people to interact with them  in the same virtual space at the same time.

The team designed a series of molecular tasks to test on a mouse and keyboard, touchscreens and VR. 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.  They said that in complex 3D tasks, VR gave participants up to 10 times more success.

Acocording to Bristol Professor Adrian Mulholland: “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.  Thanks to this research we can now apply virtual reality to study a variety of molecular problems which are inherently dynamic, including binding drugs to its target, protein folding and chemical reactions. As simulations become faster we can now do this in real time which will change how drugs are designed and how chemical structures are taught.

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