The MD simulations were performed using the GROMACS simulation package version 2019.4 68 . Each system underwent an energy minimization, followed by an NPT equilibration of 10 ns and the production run, which lasted 1.5 µs. The temperature and pressure in the systems were 297.15 K and 1 bar, respectively. Further computational details and information about the simulation parameters are provided in Section S3 (SI).