Friday, July 13, 2018

Playing with proteins in virtual reality.

Much of my mental effort while I was doing laboratory research on the mechanisms of visual transduction (changing light into a nerve signal in our retinal rod and cone photoreceptor cells) was devoted to trying to visualize how proteins might interact with each other. I spent many hours using molecular model kits of color-coded plastic atoms one could plug together with flexible joints, like the Tinkertoys of my childhood. If I had only had the system now described by O'Connor et al! Have a look at the video below showing manipulating molecular dynamics in a VR environment,  and here is their abstract:
We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic physics simulations with commodity VR hardware, which we have made accessible to readers (see It allows users to visualize and sample, with atomic-level precision, the structures and dynamics of complex molecular structures “on the fly” and to interact with other users in the same virtual environment. A series of controlled studies, in which participants were tasked with a range of molecular manipulation goals (threading methane through a nanotube, changing helical screw sense, and tying a protein knot), quantitatively demonstrate that users within the interactive VR environment can complete sophisticated molecular modeling tasks more quickly than they can using conventional interfaces, especially for molecular pathways and structural transitions whose conformational choreographies are intrinsically three-dimensional. This framework should accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug development, synthetic biology, and catalyst design. More broadly, our findings highlight the potential of VR in scientific domains where three-dimensional dynamics matter, spanning research and education.

Sampling molecular conformational dynamics in virtual reality from david glowacki on Vimeo.

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