A novel virtual environment for molecular system design

摘要

In this paper a novel, highly interactive virtual environment for molecular design using gesture recognition is presented. The system is novel in its concept as it enables the user to directly manipulate molecular structures on the screen, in 3D space, allowing the exploration and visualisation of molecular interactions at different relative conformations. By a series of gestures, the user can pick and place molecular fragments and direct bond breaking and bond creating on the screen, which ultimately leading to chemically realisable molecular structures. Rigorous computational chemistry calculations assess the stereo-chemical feasibility and the interaction between those fragments as the user manipulates those objects on the screen. Users with limited knowledge of the structure of the molecules, who want to simulate the forces required for combining and separating the molecules, can use body gestures to interact with the digital world without using peripheral devices such as a keyboard and a mouse.