Playing with molecules in virtual reality

Virtual simulations available on off-the-shelf platforms like Oculus could aid in drug discovery.
Written by Greg Nichols, Contributing Writer

Quick biology brush-up: Viruses and bacteria are made of folded chains of amino acids called proteins. In order to develop effective drug treatments, drug designers select target proteins for a given disease, determine functions, and concoct strategies to attack the virus.

But that's no easy task. Even with an array of modern scientific equipment, structural biologists have few ways to visualize the molecules they're working with in a manner that advances their research.

Also: Video interview: How man and machine are combining for drug discovery

"Solving protein structures is hard," writes Steve McCloskey, founder and CEO of UC San Diego-based Nanome, Inc. "A single misplaced residue can generate a massive misunderstanding and waste drug development efforts. A single mutation can cause diseases like sickle cell anemia."

Virtual reality, which is struggling to find its place in the market, is proving a popular tool among scientists.

Nanome is part of a growing number of companies using virtual reality to enable scientists to view, design, and manipulate molecular structures. As one company slogan goes, "It's like Minecraft for matter."

The idea is catching on in research fields like drug discovery and chemical engineering. Last year, a UK-based team led by David Glowacki at the University of Bristol created a virtual environment to simulate 3D molecular structures.

"Users wearing off-the-shelf virtual-reality (VR) headsets wield handheld motion controllers to 'grab' and manipulate the molecules," according to a brief on Glowacki's system on the website of the journal Nature, "threading methane through a carbon nanotube, for example, or tying a knot in a protein. Models running in the cloud do the physics calculations."

Also: Tech's war on drugs: How big data is being used to fight the US opioid epidemic

Visualizations enable researchers to test computational structures against research data. Because the visualizations can be shared, the system also encourages collaboration and peer verification.

Nanome also believes the gamification of molecular science will lead to crowd-sourced science challenges.

Nanome's app is free on the Oculus VR marketplace, for all those who want to do some DIY molecular editing.

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