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. 2014 Jul 8;9(7):e101663. doi: 10.1371/journal.pone.0101663

Figure 2. Overview of the nucleophilic attack.

Figure 2

(A) The potential energy surface of nucleophilic attack along defined reaction coordinates. (B) The relative energy of representative conformations along the reaction pathway. (C) The QM/MM optimized structures of the reactant (R), transition states (TSs), transition immediate (TIs), and product (P).