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Experimental vs computed pKa shifts and absolute pKa's. Left panels: (upper) pKa shifts and (lower) absolute pKa's computed with the C36 force field; right panels: (upper) pKa shifts and (lower) pKa's computed with the Drude force field after iteration 2. In both calculations, the protein dielectric constant of two was used. The solid line shows the linear fit to the data; the dashed line shows the perfect match between computed and experimental pKa shifts or pKa's.
