The emergence of antibiotic-resistant strains of bacteria and fungi is arguably the greatest threat to human health of this century, spurring great interest in the development of novel drugs based on natural products.  Fengycins are a family of bacterially expressed cyclic lipopeptides with well-demonstrated practical value as agricultural antifungals and potential to be developed as human drugs.  We have used enhanced sampling simulations in order to better understand fengycin's mechanism of action.  Prior work from our lab suggested that fengycin's tendency to aggregate depends on the composition of the target membrane; here, we use the weighted ensemble technique to quantify this phenomenon, focusing in particular on the role of cholesterol in reducing the membrane's susceptibility to fengycin attack.  <br/>

Exploring the mechanism of the antifungal lipopeptide fengycin using molecular simulations

2019 Spring National Meeting

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