Predicting the outcome of the arms race between man and bacteria

Growing resistance to antibiotics is one of the most serious global health threats we are facing. QM/MM (quantum mechanics/molecular mechanics simulations) techniques were used to provide a molecular-level insight into how resistance enzymes (β-lactamases) react with resistance blockers such as clavulanic acid. The simulations were able to predict whether or not the resistance blocker would be effective, allowing the antibiotic to function.

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