Scientists at the University of Bristol have developed new virtual reality (VR) cloud-based tools that they believe will accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug development, and synthetic biology. Collaborating with developers from Interactive Scientific and Oracle, the researchers reported that they are able to reach out and 'touch' molecules as they moved—folding them, knotting them, plucking them, and changing their shape to test how they interact.
In their paper published last week in Science Advances, the team described how they 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.
For complex 3D tasks it was found that VR offers a significant advantage, and participants were ten times more likely to succeed in difficult tasks such as knot tying.
University of Bristol Professor of Chemistry 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.
"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," Mulholland added.
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, according to the team 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.