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金属β-内酰胺酶属于B型β-内酰胺酶家族,该酶中含有1个或2个金属锌离子,且该金属离子为酶发挥其催化活性所必须。利用分子模拟技术研究该酶时,综合运用量子力学和分子力学(QM-MM)的方法能较好的实现模拟过程中对金属离子及其相关的氨基酸残基精确计算的要求。综述近年来国内外运用量子力学和分子力学方法研究金属β-内酰胺酶的资料,分析了QM-MM方法在该酶研究中应用实例。通过分子模拟的手段有望指导酶抑制剂的设计及新药的开发。
The metal beta-lactamase belongs to the beta-lactamase family of type B, which contains one or two zinc metal ions, which are necessary for the enzyme to exert its catalytic activity. When using molecular simulation techniques to study this enzyme, the comprehensive application of quantum mechanics and molecular mechanics (QM-MM) can better achieve the accurate calculation of metal ions and their related amino acid residues in the simulation process. In this paper, the data of β-lactamases in domestic and foreign countries by using quantum mechanics and molecular mechanics are reviewed. The application of QM-MM in the study of this enzyme is analyzed. The molecular simulation method is expected to guide the design of enzyme inhibitors and the development of new drugs.