Table 1. Simulations Performed in Lipid Cubic phase (LCP).
| number of monoolein lipids | water content (w/w %) |
number of rhodopsin molecules | temperature,°C | number of simulations | duration of simulationsa | simulation type |
|---|---|---|---|---|---|---|
| 500 | 40 | 0 | 20 | 3 | 6 μs | self-assembly |
| 13374 | 40 | 1b | 20 | 1 | 4.8 μs | preformed LCPc |
a
Simulation times reported are effective times, taking into consideration typical for Martini force-field based coarse-grained simulations factor of 4.
b
Simulations with protein also included counterions to ensure electroneutrality of the system.
c
Simulations with protein were initiated from self-assembled lipid diamond cubic phase of 500 lipids by replicating the Monoolein/water system 27 times (3 times in positive and negative x, y, z directions) and inserting rhodopsin randomly into the expanded LCP phase.