Temperature and pressure were kept constant during both the relaxation and production runs at 310 K and 1 bar. The coupling for the pressure was isotropic, using the and Parinello-Rahman barostats [106] with 𝜏 = 12.0 ps during respectively the relaxation and production run, having the compressibility set to 3 × 10 -4 bar -1 . The and Velocity-rescale thermostat [105] were used respectively for relaxation and production run with 𝜏 = 1.0 ps for maintaining the temperature. The reaction field method was used to treat electrostatics while van der Waals interactions were truncated after 1.1 nm (New-RF" Martini settings [110]) using the potential-shift Verlet scheme [108].