Virtual reality tools for advanced modeling

The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software. Caffeine, developed at Scuola Normale Superiore, is specifically tailored for molecular representation and data visualization with VR systems, such as VR theaters and helmeTT. Researchers are cast into the world of atoms and molecules, where they can visualize at a human time and spatial scale phenomena such as the density of molecules around a specified coordinates set, bond formation, biopolymers structure, electron charge rearrangement or vector fields. Common chemical abstractions for (macro) molecular structures such as ball and stick and ribbon representations are used, in conjuction with isosurfaces and glyphs for non atomic data. The application is coupled by a desktop version and integrates (both in 2D and 3D) data analysis tools to allow plot 2D charts in an augmented reality like fashion or select molecular structures with specific features.