Table S2 the Volumes of Chps (In / Å3)

Table S2 The molecular volumes (in Å3) of CHPs at the water/cyclohexane interface

CHPs Molecular volume/Å3

Cyclo-(EE)3 peptide 760.61

Cyclo-(HH)3 peptide 646.99

Cyclo-(KK)3 peptide 833.81

Cyclo-(NN)3 peptide 614.78

Cyclo-(DD)3 peptide 597.82

Cyclo-(GG)3 peptide 212.11

Cyclo-(AA)3 peptide 297.24

Cyclo-(FF)3 peptide 920.84

Cyclo-(CC)3 peptide 491.69

Cyclo-(PP)3 peptide 518.92 The molecular volume of a CHP was computed as the difference of the volumes of the systems with or without the CHP molecule. After the system with a CHP reaches equilibrium, the CHP molecule was removed and MD simulation was sequentially performed in the NPT ensemble until the volume of the system unchanged. Then the difference of the two volume values is computed as the volume of the CHP molecule.