Applications of Quantum Mechanics Method in Research of Metallo-beta-lactamase Catalytic Mechanism

Metallo-β-lactamase, a member of class B β-lactamase family, contains one or two zinc ions with play a remarkably important role in catalytic activity. Applications of combined quantum mechanics and molecular mechanics(QM-MM) methods can achieve accurate calculation requirements of metal ions and their interaction of amino acid residues in simulation. Literatures of using quantum mechanics and molecular mechanics methods in the research of metallo-β-lactamase in recent years have been reviewed.The examples of applying QM-MM method in the researches of this enzyme were analyzed. Molecular simulation is expected to guide us in designing inhibitors and developing new drugs.