Parsing the large amount of information gathered from computational chemistry methods can be a daunting task. To provide a more intuitive solution to data parsing, Giordano Mancini, Scuola Normale Superiore, Pisa, Italy, and colleagues have developed a program to view and interact with molecules in three dimensions.

The program, called Caffeine, visualizes molecules and their associated data using both commercial Virtual Reality (VR) headsets and homemade VR theaters comprised of multiple computer monitors. The program handles small molecules as well as macromolecules. Visualizing protein structures is especially helpful, as 2D models can lead to misunderstandings of the protein geometry.

The researchers also examined the docking of small molecules in DNA, and found the 3D representation shown alongside the raw data to be helpful in selecting sensible structures. Caffeine is under active development, with the researchers planning a number of new features for future releases, including a virtual spectrometer and enabling hands tracking in VR theaters.

• Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data,
  Andrea Salvadori, Gianluca Del Frate, Marco Pagliai, Giordano Mancini, Vincenzo Barone,
  Int. J. Quantum Chem. 2016.
  DOI: 10.1002/qua.25207