title: Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data.
abstract: The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software to the quantum chemistry community. Caffeine, developed at Scuola Normale Superiore, is specifically tailored for molecular representation and data visualization with VR systems, such as VR theaters and helmets. Usefulness and advantages that can be gained by exploiting VR are here reported, considering few examples specifically selected to illustrate different level of theory and molecular representation.
authors.affiliation: Scuola Normale Superiore Piazza dei Cavalieri 7 Pisa I-56126 Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Salvadori
authors.affiliation: Scuola Normale Superiore Piazza dei Cavalieri 7 Pisa I-56126 Italy.
authors.forename: Gianluca
authors.initials: G
authors.lastname: Del Frate
authors.affiliation: Scuola Normale Superiore Piazza dei Cavalieri 7 Pisa I-56126 Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.affiliation: Scuola Normale Superiore Piazza dei Cavalieri 7 Pisa I-56126 Italy.
authors.forename: Giordano
authors.initials: G
authors.lastname: Mancini
authors.affiliation: Scuola Normale Superiore Piazza dei Cavalieri 7 Pisa I-56126 Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
keywords: data interaction; molecular viewers; virtual reality