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In this study, acidic dissociation constants of glycylglycine were determined using ab initio and density functional theory (DFT) methods at 25, 30, 35, 40 and 45°C in aqueous solution. To explain the pK a values obtained, the molecular conformations and solute–solvent interactions of the anions, cations, and neutrals molecules of glycylglycine were investigated. Several ionization reactions...
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