Figure 3.

A typical 2000-step SSW trajectory where a β-D-glucose molecule evolves into different products

The color of lines represents major intermediate molecules evolved in the trajectory (also see the plotted molecular structure), except that yellow lines represent various products that appear only occasionally. The 3D structural changes in one step SSW step between two specific minima are also highlighted in the inset as indicated by the dashed arrow. Energy zero is defined by the lowest energy conformation of β-D-glucose. Gray balls: C; red balls: O and white stick: H. Reproduced with permission from ref (Kang et al., 2019), Copyright (2019) American Chemical Society.