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- van der Kamp, Marc W., et al. Show all 5 Authors
- Biochemistry 2018 v.57 no.26 pp. 3560-3563
- Gibbs free energy; antibiotic resistance; bacteria; beta-lactam antibiotics; beta-lactamase; drugs; quantum mechanics
- ... Clavulanate is used as an effective drug in combination with β-lactam antibiotics to treat infections of some antibiotic resistant bacteria. Here, we perform combined quantum mechanics/molecular mechanics simulations of several covalent complexes of clavulanate with class A β-lactamases KPC-2 and TEM-1. Simulations of the deacylation reactions identify the decarboxylated trans-enamine complex as b ...