Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

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 visualiz...

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Bibliographic Details
Published in:International journal of quantum chemistry 2016-11, Vol.116 (22), p.1731-1746
Main Authors: Salvadori, Andrea, Del Frate, Gianluca, Pagliai, Marco, Mancini, Giordano, Barone, Vincenzo
Format: Article
Language:eng ; fre ; ger
Subjects:
Caffeine
Chemistry
data interaction
molecular viewers
Physical chemistry
Quantum physics
Software & Updates
Virtual reality
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Summary: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. The massive evolution of three dimensional interactive computer graphics and Immersive Virtual Reality (IVR) technologies nowadays offers interesting opportunities in molecular representation. This contribution presents a new molecular viewer, called Caffeine, specifically designed to exploit the latest IVR technologies, highlighting its applications in the visualization and analysis of data coming from QM and MM computations.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.25207