Interactions between fengycin and model bilayers quantified by coarse-grained molecular dynamics

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Abstract

Bacteria, particularly of the genus Bacillus, produce a wide variety of antifungal compounds. They act by affecting the lipid bilayers of fungal membranes, causing curvature-induced strain and eventual permeabilization. One class of these, known as fengycins, has been commercialized for treating agricultural infections and shows some promise as a possible antifungal pharmaceutical. Understanding the mechanism by which fengycins damage lipid bilayers could prove useful to the future development of related antifungal treatments. In this work, we present multi-microsecond-long simulations of fengycin interacting with different lipid bilayer systems. We see fengycin aggregation and uncover a clear aggregation pattern that is partially influenced by bilayer composition. We also quantify some local bilayer perturbations caused by fengycin binding, including curvature of the lipid bilayer and local electrostatic-driven reorganization. © 2013 Biophysical Society.

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Horn, J. N., Cravens, A., & Grossfield, A. (2013). Interactions between fengycin and model bilayers quantified by coarse-grained molecular dynamics. Biophysical Journal, 105(7), 1612–1623. https://doi.org/10.1016/j.bpj.2013.08.034

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