Table 3. Summary of the MD Simulations Performed in this Work.

A/W: air–water. Color code: white, TBA/water mixtures; yellow, myoglobin formulations in aqueous bulk; red, myoglobin formulations in aqueous bulk with TBA; blue, myoglobin formulations at the A/W interface; green, myoglobin formulations at the A/W interface with TBA.

^*These simulations were also run in identical systems of size 8 × 8 × 8 nm.