For CHARMM36 simulations, timestep of 2 fs was used, the temperature was coupled using a NosÃľâĂŞHoover thermostat, the pressure was set to 1 bar with isotropic Par-rinelloâĂŞRahman barostat, particle mesh Ewald (PME) was used for electrostatic interactions at distances longer than 1.2 nm, and Lennard-Jones interactions were cut off at 1.2 nm.