Table 1.
System | Purpose | Replicas per Temperature | Length | Temperatures | Total Number |
---|---|---|---|---|---|
DPPCgf | Gel-fluid interface | 1 | 100 ns | 280/360 K | 1 |
DPPCgf | Determination of Tm | 1 | 100 ns | 314–330 K (ΔT = 2 K) | 9 |
DPPCgf | Electroporation | 3 × 10a | ≤100 nsb | 321 K (= Tm) | 30 |
DPPCgf | Pore closure | 1 | 100 ns | 321 K (= Tm) | 1 |
DPPCf | Nanodomain formation | 1 | 500 ns | 322, 326, 330, 335, 340 K | 5 |
Electroporation | 3 × 10a | ≤100 nsb | 322, 330, 335, 340 K | 120 | |
DPPCf | Electroporation | 3 × 10a | ≤100 nsb | 322, 335 K | 60 |
10 replica simulations were performed each starting from three different configurations.
Simulations were conducted until 100 ns or stopped after an electropore formed.