| 肽键水解断裂的理论研究 |
| Theoretical Investigation of Hydrolytic Cleavage of Peptides |
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| 摘要: 用量子化学从头计算方法(Gaussian 94W,RHF/LANL2DZ)对钯(Ⅱ)与蛋氨酸以及二肽AcMet-Gly形成的配合物[Pd(S,N,O-AcMet-Gly)(H2O)]+进行了结构优化,得到了稳定的构象。计算结果表明,当肽键中的羰基氧与钯(Ⅱ)配位之后,羰基碳所带的正电荷增加了28.3%,使它极易受到亲核试剂(溶剂水)的进攻而使肽键发生断裂,这为钯(Ⅱ)配合物水解切割小肽的外部水进攻机理提供了理论依据。 |
| 关键词: 钯(Ⅱ)配合物 肽键切割 从头计算 |
| 基金项目: 国家自然科学基金(No.29871017) |
| Abstract: Palladium(Ⅱ) complexes with Met and AcMet-Gly are geometry-optimized by ab-initio calculation (Gaussian 94W, RHF/LANL2DZ) and stable conformations are obtained. It is revealed that there is a 28.3% increase in the positive charge on carbonyl Cafter the coordination of the peptide carbonyl to Pd(Ⅱ), which makes it easy for the nucleophile (solvent water) to attack and cleave the peptide bond. This provides theoretical foundation for the outer-water-attack mechanism of the hydrolytic cleavage of small peptides by Pd(Ⅱ) complex. |
| Keywords: Pd(Ⅱ) complex peptide cleavage ab-initio |
| 投稿时间：2000-04-20 修订日期：2000-06-10 |
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| 魏华,何卫江,张宇,朱龙根.肽键水解断裂的理论研究[J].无机化学学报,2000,16(4):653-657. |
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