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Free energy landscape (FEL) constructed from snapshots of a 50 ps QM/MM molecular dynamics simulation (QM level: B3LYP-D3BJ/6-31G(d)) of CutC with choline, an α-hydroxy radical, and a carbinolamine intermediate. The FEL is mapped using two reaction coordinates: a proton transfer coordinate, defined as a linear combination of the OH–HO and HO–OE2 (Glu491) bond distances, and the C–N bond distance. The FEL is evaluated at 300 K. See Figure S10 for the time evolution of these distances.
