Table 1. Composition of the Molecular Dynamics Systemsa.
system | lipid | cation | anion | bulk salt concentration |
---|---|---|---|---|
1 | 48 POPC | 10 Na+ | 10 Cl– | 0.060 M |
2 | 48 POPC | 20 Na+ | 20 Cl– | 0.126 M |
3 | 48 POPC | 40 Na+ | 40 Cl– | 0.268 M |
4 | 48 POPC | 10 K+ | 10 Cl– | 0.060 M |
5 | 48 POPC | 20 K+ | 20 Cl– | 0.134 M |
6 | 48 POPC | 40 K+ | 40 Cl– | 0.275 M |
7 | 48 POPS | 68 Na+ | 20 Cl– | 0.170 M |
8 | 48 POPS | 68 K+ | 20 Cl– | 0.169 M |
POPC, 1-palmitoyl-2-oleoylphosphatidylcholine; POPS, 1-palmitoyl-2-oleoylphosphatidylserine. The bulk salt concentration is the averaged salt (NaCl, KCl) concentration at |z| = 60 Å (z, the perpendicular distance to the bilayer center, is defined in Figure S1 of the SI) over the converged portion of the MD trajectories.