QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases.
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- Chemical communications
دوره 50 94 شماره
صفحات -
تاریخ انتشار 2014