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- van der Kamp, Marc W., et al. Show all 6 Authors
- Chemical communications 2014 v.50 no.94 pp. 14736-14739
- antibiotics; bacterial infections; beta-lactamase; chemical compounds; chemical reactions; enzyme activity
- ... Carbapenems, ‘last resort’ antibiotics for many bacterial infections, can now be broken down by several class A β-lactamases (i.e. carbapenemases). Here, carbapenemase activity is predicted through QM/MM dynamics simulations of acyl–enzyme deacylation, requiring only the 3D structure of the apo-enzyme. This may assist in anticipating resistance and future antibiotic design. ...