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期刊论文
Ab initio modelling of peptide biosynthesis
Journal of Molecular Structure (Theochem) 427(1998)243-252，-0001，（）：
Ab initio calculations (HF/3-ZIG) have been used to study the mechanism of peptide biosynthesis (R1COOR2 + R3NH2-R1CONHR3 + R2OH). Two or four water molecules are included to represent the primary solvent shell. The studies show that the reaction proceeds via a gauche or truns 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 26.85kcal mol-1 (trans), while that of the reaction with four water molecules is only 14.82 (gauche) or 13.21kcal mol-1 (trans).
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