CAJ | 학술논문

多肽作为一种极具潜力的功能性食品基料，已经成为食品研究领域的热门之一。本文以大豆蛋白水解产物中的4种抗氧化肽为研究对象，采用半经验 AM1和密度泛函理论（DFT）等量子化学计算方法对其清除自由基活性进行理论计算研究，通过计算原子电荷、分子总能量和供氢后的分子结构能量、能量最高占有轨道能（EHO-MO）和最低空轨道能（ELUMO）等理论指标，分析了影响多肽清除自由基活性的因素，推断其作用机理。结果表明，通过计算所得理论数据预测的多肽清除自由基活性与实验测定的结果基本一致。
다태작위일충겁구잠력적공능성식품기료，이경성위식품연구영역적열문지일。본문이대두단백수해산물중적4충항양화태위연구대상，채용반경험 AM1화밀도범함이론（DFT）등양자화학계산방법대기청제자유기활성진행이론계산연구，통과계산원자전하、분자총능량화공경후적분자결구능량、능량최고점유궤도능（EHO-MO）화최저공궤도능（ELUMO）등이론지표，분석료영향다태청제자유기활성적인소，추단기작용궤리。결과표명，통과계산소득이론수거예측적다태청제자유기활성여실험측정적결과기본일치。
As a potential functional food material,the peptides has attracted considerable research interest in the field of food science.In this paper,the antioxidant activities of peptides that produced from the hydroly-sis of soybean protein were studied by Quantum chemistry methods,such as the semi-empirical AM1 and density functional theory (DFT).The factors that might affect the antioxidant activity of peptides and the mechanism of the free radical scavenging were analyzed by calculating the theory indicators,for instance,a-tomic charges,molecular total energy,molecular system energy after supplying with hydrogen,energy of highest occupied molecular orbital (EHOMO)and energy of lower unoccupied molecular orbital (ELU-MO).Our results showed that the antioxidant activities of peptides could be predicted through theoretical calculation,which were in accord with the experimental results basically.