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/B3LYP-D3/6-311+G(2d,2p)//B3LYP/6-31+G(d,p) (SMD,ε = 4) (top) and B3LYP-D3/6-311+G(2d,2p):ff99SB//B3LYP/6-31+G(d,p):ff99SB (bottom) energy profiles of GSTP1 inhibition process by hPL for (A,B) mechanisms. In the black window are depicted the energy profile related to the reaction unassisted by the enzyme. The final energies contain ZPE and D3 corrections.
