Figure 2.

Configuration complexity encountered in reaction prediction

(A) Scheme for complex reaction network with many intermediates as labeled by a, b, c, and d (large circles) and a number of possible configurations (small squares) for each intermediate.

(B) Reaction snapshots of ring opening of β-D-glucose starting from two different configurations, which illustrates the critical role of configuration sampling to identify the lowest energy pathway. The reaction barrier of pathway (i) is 1.35 eV and that of pathway (ii) is 2.06 eV, both with respect to the most stable conformation of β-D-glucose. Gray balls: C; red balls: O; white stick: H; yellow balls: the reacting (H)