A truncated and shifted Lennard-Jones (LJ) potential with a cutoff of 11 Å was used in the AA simulations, consistent with the parameterisation of the OPLS force field. The simula-tions were carried out at constant temperature and pressure using a Nosé-Hoover thermostat and barostat. Electrostatic interactions were calculated using the particle-particle particlemesh (PPPM) method. Hydrogen-containing bond lengths were constrained to their equilibrium lengths using the SHAKE algorithm, and a timestep of 2 fs was used. More details of the simulation methods are given in the ESI, Section S2.