Interactive design of artificial water channels in a membrane environment. The left panel schematically summarizes how to arrange the channel connections in a hexagonal shape around a central channel (red). The resulting model is shown in the middle panel. This model is inserted into a membrane environment and equilibrated. It can then be verified in virtual reality, as shown in the right panel. (IMAGE)
Caption
In collaboration with the experimental teams, the author investigated a large number of potential constructs with different chemical scaffolds. The author performed I3 rational design with three different setups, comparing a 2D desktop environment, VR headsets for truly immersive and deep exploration of artificial water channels, and a large-scale, high-resolution display wall. The author focus here on the VR approach because it immerses the user in the molecular world to perform design work in the most natural and intuitive manner. In comparison, the display wall is better suited for collaborative visual analysis of a complex 3D scene and possibly, for the validation of a final design. In terms of visualizing water channels, the third dimension showed immediate benefits by providing the scientist with a greater depth of field, making it easier to identify the individual channels and highlight the water molecules within a given pore. In particular, when using a surface representation of channels and pores, 3D visualization offers a great advantage by improving the perception of irregularities and cracks. By dividing the channels (arbitrarily and geometrically) in half and representing them as surfaces with different attributes, for example, in terms of color or transparency, visualization is enhanced and identification of differences in stabilization and permeation on each “side” is facilitated.
Credit
Beijing Zhongke Journal Publising Co. Ltd.
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CC BY