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The retention mechanisms of phenylthiohydantoin (PTH)-amino acids in reversed-phase ion-pair liquid chromatography were quantitatively analyzed  in silico . The most significant interaction for the retention was the Lewis acid–base interaction between an aromatic ring of a PTH-amino acid and a hydroxyl-group hydrogen of tetra-alkyl ammonium hydroxide. Solvent effects, addition of molecular interaction (MI) energy values between an analyte and solvent molecules, significantly improved the relationship between the MI energy values, calculated using a molecular mechanics program, and log k  values, measured via chromatography. The correlation coefficient between the calculated MI energy values and the log k  values was 0.98 ( n  = 19).

Quantitative In Silico Analysis of Retention of Phenylthiohydantoin-Amino Acids in Reversed-Phase Ion-Pair Liquid Chromatography