Figure 8.

Representative structures along the MFEP obtained from simulation set D, where Na⁺ is at the catalytic site. The structures are numbered according to the locations along the MFEP identified in Figure 7B. The MFEP passes through a phosphorane intermediate, as represented here by structure 3, which is similar to the intermediate depicted in Figure 1C but with protonation at the pro-R_P oxygen (O1P) rather than at N4 of C75. Note that these structures do not represent stationary points but rather simply represent selected structures along a sequential pathway.