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. 2024 Sep 6;15:7795. doi: 10.1038/s41467-024-51904-7

Table 2.

System setup of MD simulations

PS only sulfate up PS only sulfate down GABA + PS sulfate up GABA + PS sulfate down
Simulation box 118 Å x 118 Å x 188 Å 118 Å x 118 Å x 188 Å 120 Å x 120 Å x 183 Å 120 Å x 120 Å x 183 Å
Number of atoms 269496 269496 268076 268076
Number of waters 62349 62349 61958 61958
Salt concentration 150 mM NaCl 150 mM NaCl 150 mM NaCl 150 mM NaCl
Number of lipids 186 POPC 186 POPC 186 POPC 186 POPC
124 POPE 124 POPE 124 POPE 124 POPE
26 POPS 26 POPS 26 POPS 26 POPS
70 Cholesterol 70 Cholesterol 70 Cholesterol 70 Cholesterol
20 Sphingomyelins 20 Sphingomyelins 20 Sphingomyelins 20 Sphingomyelins
18 PIP2 18 PIP2 18 PIP2 18 PIP2