Table 1 Umbrella sampling PMF values (kcal/mol) presented as the mean from three replicate simulations for membrane center barrier (ΔGm), lipid headgroups barrier (ΔGb) and energy minima inside membrane (ΔGmin) shown for both membranes
From: Dynamics behavior of PE and PET oligomers in lipid bilayer simulations
Molecule | DPPC | POPC | ||||
|---|---|---|---|---|---|---|
ΔGm | ΔGb | ΔGmin | ΔGm | ΔGb | ΔGmin | |
Ethanol | 3.4 | 0.7 | 0.1 | 2.1 | 0.4 | -0.4 |
PE monomer | -1.4 | 1.1 | -1.4 | -1.3 | 0.9 | -1.3 |
PE tetramer | -6.3 | 1.1 | -6.3 | -7.5 | 0.7 | -7.5 |
PET monomer | 5.1 | 1.8 | -0.1 | 5.3 | 1.4 | -0.1 |
PET tetramer | 5.9/10.5 | 4.4 | 2.0 | 10.3/15.5 | 2.8 | -0.1 |