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15 used 1-D surfaces and represented the protein by the Lys residue that forms the Schiff base and by an external point charge. The steric effects of the Lys residue would have relaxed in more realistic calculations and the effect of the counterion would have been drastically reduced by protein dielectric effect. This effect is introduced and treated consistently in our QM/MM treatment, which includes the protein-solvent electrostatic interactions and the proper microscopic dielectric effect.
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