No abstract

Proteins assume their function in the cell by interacting with other proteins or biomolecular complexes. To study this process, computational methods, called protein docking, is used to predict the position and orientation of a protein ligand when it is bound to a protein receptor or enzyme, taking into account chemical or physical criteria. This process is intensively studied in order to discover new protein biological functions and to better understand how these macromolecules assume these functions at the molecular scale. Pharmaceutical research also employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select likely drug candidates. The basic hypothesis of our work is that Virtual Reality and multimodal interaction can increase efficiency in reaching and analysing docking solutions, complementarily to fully computational docking approach. To this end, we conducted an ergonomic analysis of the protein-protein current docking task. Using these results, we designed an immersive and multimodal application where Virtual Reality devices, such as 3D mouse and haptic device, are used to interactively manipulate two proteins for exploring possible docking solutions. During this exploration, visual, audio and haptic feedbacks are combined to render and evaluate chemical or physical properties of the current docking configuration.

International audienc

No abstract

The advances made in recent years in the field of structural biology significantly increased the throughput and complexity of data that scientists have to deal with. Combining and analyzing such heterogeneous amounts of data became a crucial time consumer in the daily tasks of scientists. However, only few efforts have been made to offer scientists an alternative to the standard compartmentalized tools they use to explore their data and that involve a regular back and forth between them. We propose here an integrated pipeline especially designed for immersive environments, promoting direct interactions on semantically linked 2D and 3D heterogeneous data, displayed in a common working space. The creation of a semantic definition describing the content and the context of a molecular scene leads to the creation of an intelligent system where data are (1) combined through pre-existing or inferred links present in our hierarchical definition of the concepts, (2) enriched with suitable and adaptive analyses proposed to the user with respect to the current task and (3) interactively presented in a unique working environment to be explored.

No abstract

No abstract

Fig. 1. Visual display of each environment. On the left, the real environment. In the middle, the remote environment. In the right, the virtual environment.