MD simulations were carried out using Desmond (62). The CorC TM domain structure and TM-CBS structure model were embedded into a pre-equilibrated 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine lipid bilayer membrane. The protein/lipid system was placed at the center of a 10 × 10 × 10 box and then solvated with the simple point charge water model. The system was neutralized by adding sodium ions as counterions. NaCl (150 mM) was added to mimic the physiological conditions. The OPLS-2005 force field was used (63, 64). All simulations were carried out for 300 ns under an NPT (isothermal–isobaric) ensemble using a K40c Nvidia graphics processing unit, with the temperature kept at 300 K using a Nose-Hoover chain thermostat and the pressure at 1 atm using a Martyna-Tobias-Klein barostat. The long-range electrostatic interactions were calculated using the particle mesh Ewald method. The Coulomb interactions were analyzed with a cutoff of 9.0 Å. The reversible reference system propagator algorithm integrator was used with a time step of 2 fs, and coordinate trajectories were saved every 200 ps during the sampling process. The trajectory analysis was carried out using the Simulation Event Analysis and the Simulation Interactions Diagram modules of Desmond.

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