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Representative active site conformation of the initial (left) and final (right) states from the free energy (TI) simulation of HHR · Mg2+:G12. The conformations from the simulation of HHR:G12 are very similar, and therefore not shown here. For clarity, water molecules and some other atoms/residues are not displayed. White, cyan, blue, red, pink and gold spheres stand for H, C, N, O, Mg and P atoms, respectively.
