Sunday, February 7, 2016

Molecular Rift: Virtual Reality for Drug Designers

Magnus Norrby, Christoph Grebner, Joakim Eriksson, and Jonas Boström (2015)
Contributed by Jan Jensen

The Oculus Rift will be available soon making it one of the first generally available virtual reality headset. There are some molecular visualization programs, like iView, that has an "oculus rift button", but that will "just" make the image on the screen look more three dimensional. While that's great, "head-tracking, allowing the user to look in all directions, and the wide field of view are key components for providing a real VR experience" (see video below).  "Traditional molecular visualizers show molecules in front of you. With Molecular Rift you can step into ligand-protein complexes and feel like you are really there."

An illustration of head-tracking (not Molecular Rift)

Thus, a virtual reality environment for molecular visualization "objects such as atoms and bonds have a location in 3D-space relative to the user’s position" and this is what Molecular Rift provides.  It is written from scratch using the Unity 3D game engine (which only runs on Windows).

Interacting with the image presents an additional challenge since it's hard to interact with a keyboard of mouse while wearing the headset.  To solve this, the authors also interfaced the program with a Microsoft Kinect.  The code is open source and available on GitHub.

While Molecular Rift is primarily meant for drug design, the Molecular Rift would also clearly be fantastic for teaching, especially if a smartphone version (minus the Kinect interface) could be made to be used in conjunction with Google Cardboard.

Another fantastic extension would be an interface with Reiher's Interactive Chemical Reactivity Exploration tool.

This work is licensed under a Creative Commons Attribution 4.0