Biosurfactants exhibit outstanding interfacial properties and unique biological activities that fairly related to their self-assembly in solutions and at interfaces. Computational simulations provide structural details of biosurfactant aggregates at the molecular level relevant to thermodynamic properties, but the understanding of kinetics of self-assembly remains limited due to lower simulation efficiency. In this work, a coarse-grained model has been developed for microbial lipopeptide surfactin, and surfactin monolayer at the octane/water interface and micelle in aqueous solution were studied using molecular dynamics simulations. Interaction parameters were optimized and validated by comparing with results obtained from experiments and atomistic molecular dynamics simulations. In particular, self-assembly of surfactin in aqueous solution was studied using the optimized parameters. Results showed that coarse-grained simulations well reproduced structural properties of surfactin monolayer and micelle and the molecular behavior such as surfactin orientation and conformation. Self-assembly features of surfactin in different stages have been captured, and the aggregation numbers of dominant clusters were in accordance with experimental data. This report suggested that the present coarse-grained model and interaction parameters allowed surfactin simulations over longer timescales and larger systems, which provide insights into characterizing both the kinetics of surfactin self-assembly and the adsorption of surfactin onto varying interfaces.
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