After energy minimization, we started 50 independent MD equilibration in the NVT ensemble (303.15 K) for 375 ps with a 1 fs timestep. This was followed by further equilibration in the NPT ensemble (1 atm, 303.15 K) for 1500 ps with a 2 fs timestep. MD production runs were then performed in the NPT ensemble (1 atm, 303 K) for 90 ns with a 2 fs timestep. These MD simulations were run with the with CHARMM36m forcefield 105 as implemented in the GROMACS simulation package. We used the Nose-Hoover thermostat, Parrinello-Rahman barostat, and leap-frog algorithm for integrating Newton's equation of motion.