Table 3:
Diffusion coefficients of water in different regions of the lipid bilayer, defined by the shape of the second orientational order parameter of water molecules in the box. These regions are defined by the shape of the distribution of the second orientational order parameter across the simulation box. B−1 is the region of negative ordering starting at the bilayer center, and ending when the order parameter values cross zero. B+ starts at the end of the B−1, and is the region of positive ordering ending where the order parameter becomes negative. This starts the B−2 of negative ordering, extending out to where the second order parameter goes to zero, where we have Bulk solvent. We see that the optimized parameters result in slightly increased diffusion in the solvent, which correlates with the reduced ordering of the water dipoles and quadrupoles in the system.
| LB (×10−10m2/s) | Optimized (×10−10m2/s) | |
|---|---|---|
| B −1 | 1.11 ± 1.10 | 1.88 ± 2.41 |
| B + | 4.23 ± 1.14 | 6.11 ± 2.83 |
| B −2 | 18.11 ± 4.23 | 21.29 ± 4.12 |
| Bulk | 27.32 ± 1.15 | 27.25 ± 1.36 |