Selectivity and Mechanism of Fengycin, an Antimicrobial Lipopeptide, from Molecular Dynamics

Fengycin
is a cyclic lipopeptide used as an agricultural fungicide.
It is synthesized by Bacillus subtilis as an immune response against fungal infection and functions by
damaging the target’s cell membrane. Previous molecular dynamics
simulations and experiments have led to the hypothesis that the aggregation
of fengycins on the membrane surface plays a key role in cell disruption.
Here, we used microsecond-scale all-atom molecular dynamics simulations
to understand the specificity, selectivity, and structure of fengycin
oligomers. Our simulations suggest that fengycin is more likely to
form stable oligomers in model fungal membranes (phosphatidylcholine)
compared to the model bacterial membranes (phosphatidylethanolamine:phosphatidylglycerol).
Furthermore, we characterize the differences in the structure and
kinetics of the membrane-bound aggregates and discuss their functional
implications.