During this phase of minimization, peptide atoms were restrained with a harmonic force constant of 10.0 kcal mol -1 Å-2 . Next, the same amount of minimization was performed without restraints. The subsequent molecular dynamics simulations were performed using a 2.0 fs time step and with SHAKE to constrain all bonds with hydrogen atoms. First, the systems were heated linearly from 100 to 303.15K over 20 ps with an additional 20 ps of NVT equilibration using a Langevin thermostat with a coupling constant of 1.0 ps -1 . Next, 50 ps of NPT equilibration was performed at the same temperature and with a pressure of 1.013 bar using a Berendsen barostat with a coupling constant of 2.0 ps -1 . During the heating and equilibration steps, the peptides were again restrained with a harmonic force constant of 10.0 kcal mol -1 Å-2 . A final NPT equilibration without constraints was performed for 200 ps using a Monte Carlo barostat, with volume swaps attempted every 100 steps (200 fs).