Molecular mechanisms of surfactant-enhanced transport of agrochemicals across the cuticular interface

Surfactants and other adjuvants play a crucial role in improving the penetration of active ingredients through the transport-limiting barrier of the plant cuticle surface. However, the molecular mechanisms underpinning this process remain unclear. In this talk, we discuss work studying the interactions between a model plant cuticular membrane and surfactants using molecular-dynamics (MD) simulations, with a focus on diffusion within the waxy phase. To overcome the formidable computational challenges associated with MD simulations of rare events, we employ weighted-ensemble strategies to determine quantities of interest including rate constants, first-hit time, and free-energy profiles as a function of surfactant concentration.