Unraveling the binding mechanism of polyoxyethylene sorbitan esters with bovine serum albumin: A novel theoretical model based on molecular dynamic simulations

- MD simulations reveal a novel mechanism at atomic level for BSA:Tweens systems.
- Significant binding occurs via surfactant' polar heads by H-bonds and VdW interactions.
- Tween 20 and Tween 80 bind to non-specific surface regions on the BSA 3D structure.
- Surfactant clusters over the BSA surface could increase protein conformational stability.