Fig. 2. (A) Flow scheme of Q2MM as applied to enzyme systems. (B) Mechanism of PmHMGR. Green is the GS, blue is the INT2, and black is the product. TS2 is described by the arrows in INT2. (C) Residues included in the parameterization of the TS2 TSFF with the optimized TSFF (green carbons) overlaid with the QM optimized structure (magenta).
