Interfacing β-casein – Phenolic compound interactions via molecular dynamics simulations with diffusion kinetics in delivery vehicles

for protein-ferulic acid and protein-epicatechin interactions. This outcome indicates that dissociation of the bioactive from the delivery matrix may be the rate limiting process for diffusion in low solid systems. This work offers valuable insights for the use of pulling/umbrella simulations in understanding the impact of interactions on diffusion in foods and nutraceuticals.