Abstract
Ab initio calculations (HF/3–21G) have been used to study the mechanism of peptide biosynthesis ( R 1 COOR 2 + R 3 NH 2 → R 1 CONHR 3 + R 2 OH). Two or four water molecules are included to represent the primary solvent shell. The studies show that the reaction proceeds via a gauche or trans transition state if it starts from the reactant's gauche or trans complex. The energy barrier of the reaction with two water molecules is calculated to be 27.96 ( gauche) or 26.85 kcal mol −1 ( trans), while that of the reaction with four water molecules is only 14.82 ( gauche) or 13.21 kcal mol −1 ( trans).
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